Tutuilamide A

CAT: 0931-T76248-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T76248-02Size:50 mg

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CAS Number

2756129-42-5

Bioactivity

Tutuilamide A, a potent inhibitor of porcine pancreatic elastase (PPE) with an IC50 of 1.2 nM, also effectively inhibits human neutrophil elastase (HNE; IC50=0.73 nM) and kallikrein 7 (KLK7; IC50=5.0 nM) [1].

Smiles

C([C@@H]1N2C(=O)[C@](CC[C@H]2O)(NC(=O)\C(=C\C)\NC(=O)[C@@H](NC([C@@H](NC([C@@H](NC(C/C(=C/Cl)/C)=O)C)=O)[C@H](CC)C)=O)[C@@H](C)OC(=O)[C@H]([C@@H](C)C)NC(=O)[C@H](CC3=CC=C(O)C=C3)N(C)C1=O)[H])C4=CC=CC=C4

Molecular Formula

C51H69ClN8O12

Molecular Weight

1021.59

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Tutuilamide A

Tutuilamide A is a cyclodepsipeptide.

CAS Number	2756129-42-5
PubChem CID	146683664
IUPAC Name	(2S,3S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide
Molecular Formula	C51H69ClN8O12
Molecular Weight	1021.6
XLogP	5.1
Topological Polar Surface Area	282
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Heavy Atom Count	72
Formal Charge	0
Complexity	2020

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C)NC(=O)[C@H](C)NC(=O)C/C(=C/Cl)/C

InChI

InChI=1S/C51H69ClN8O12/c1-10-29(6)42(57-44(64)30(7)53-39(62)23-28(5)26-52)47(67)58-43-31(8)72-51(71)41(27(3)4)56-46(66)37(24-33-17-19-34(61)20-18-33)59(9)50(70)38(25-32-15-13-12-14-16-32)60-40(63)22-21-36(49(60)69)55-45(65)35(11-2)54-48(43)68/h11-20,26-27,29-31,36-38,40-43,61,63H,10,21-25H2,1-9H3,(H,53,62)(H,54,68)(H,55,65)(H,56,66)(H,57,64)(H,58,67)/b28-26+,35-11-/t29-,30-,31+,36-,37-,38-,40+,41-,42-,43-/m0/s1

InChIKey

CWLDDHHTMAJFMM-LKVOOIPRSA-N

Chemical Structure

2D Structure

CAS: 2756129-42-5

CID: 146683664

Formula: C51H69ClN8O12

MW: 1021.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1021.6
XLogP3	5.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	14
Exact Mass	1020.4723474
Monoisotopic Mass	1020.4723474
Topological Polar Surface Area	282 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	2020
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5818160	Tutuilamide A

Tutuilamide A

Chemical Information

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