Pacidamycin 2

CAT: 0013-GTR19255721-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19255721-02Size:10 mg

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Description

Pacidamycin 2 exhibits inhibitory effects against Pseudomonas aeruginosa. It also affects a limited number of other bacterial strains, including Staphylococcus aureus and Escherichia coli.

CAS Number

121264-06-0

Field of Research

Infectious Disease & Virology

Smiles

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

Molecular Formula

C39H49N9O12

Molecular Weight

835.859

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Pacidamycin 2

Pacidamycin 2 is a dipeptide.

CAS Number	121264-06-0
PubChem CID	145720654
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-phenylpropanoic acid
Molecular Formula	C39H49N9O12
Molecular Weight	835.9
XLogP	-3.1
Topological Polar Surface Area	311
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Heavy Atom Count	60
Formal Charge	0
Complexity	1670

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)C(=O)O)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C39H49N9O12/c1-20(40)32(52)43-27(17-24-11-8-12-25(49)15-24)35(55)47(4)22(3)31(34(54)41-19-26-18-29(50)36(60-26)48-14-13-30(51)45-39(48)59)46-33(53)21(2)42-38(58)44-28(37(56)57)16-23-9-6-5-7-10-23/h5-15,19-22,27-29,31,36,49-50H,16-18,40H2,1-4H3,(H,41,54)(H,43,52)(H,46,53)(H,56,57)(H2,42,44,58)(H,45,51,59)/b26-19-/t20-,21-,22-,27-,28-,29+,31-,36+/m0/s1

InChIKey

KYZRUJUDPCUPII-CHPVFLAQSA-N

Chemical Structure

2D Structure

CAS: 121264-06-0

CID: 145720654

Formula: C39H49N9O12

MW: 835.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	835.9
XLogP3	-3.1
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	835.35006803
Monoisotopic Mass	835.35006803
Topological Polar Surface Area	311 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1670
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 2

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