Pacidamycin 3

CAT: 0013-GTR19256106-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19256106-01Size:10 mg

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Description

Pacidamycin 3 exhibits inhibitory effects against Pseudomonas aeruginosa. It also affects a limited number of other bacterial strains, including Staphylococcus aureus and Escherichia coli.

CAS Number

121280-49-7

Field of Research

Infectious Disease & Virology

Smiles

O[C@H]1[C@@H] (O/C (=C\NC ([C@H] ([C@@H] (N (C (C (CC2=CC (O) =CC=C2) NC ([C@H] (C) N) =O) =O) C) C) NC ([C@@H] (NC (NC (CC3=CC (O) =CC=C3) C (O) =O) =O) C) =O) =O) /C1) N4C (=O) NC (=O) C=C4

Molecular Formula

C39H49N9O13

Molecular Weight

851.859

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Pacidamycin 3

Pacidamycin 3 is a dipeptide.

CAS Number	121280-49-7
PubChem CID	145720655
IUPAC Name	(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Molecular Formula	C39H49N9O13
Molecular Weight	851.9
XLogP	-3.5
Topological Polar Surface Area	331
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	17
Heavy Atom Count	61
Formal Charge	0
Complexity	1710

SMILES

C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C39H49N9O13/c1-19(40)32(53)43-27(15-22-7-5-9-24(49)13-22)35(56)47(4)21(3)31(34(55)41-18-26-17-29(51)36(61-26)48-12-11-30(52)45-39(48)60)46-33(54)20(2)42-38(59)44-28(37(57)58)16-23-8-6-10-25(50)14-23/h5-14,18-21,27-29,31,36,49-51H,15-17,40H2,1-4H3,(H,41,55)(H,43,53)(H,46,54)(H,57,58)(H2,42,44,59)(H,45,52,60)/b26-18-/t19-,20-,21-,27-,28-,29+,31-,36+/m0/s1

InChIKey

NMVHSWKLTKXTCN-UEXGXZKGSA-N

Chemical Structure

2D Structure

CAS: 121280-49-7

CID: 145720655

Formula: C39H49N9O13

MW: 851.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	851.9
XLogP3	-3.5
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	17
Exact Mass	851.34498265
Monoisotopic Mass	851.34498265
Topological Polar Surface Area	331 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1710
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Pacidamycin 3

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