(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid

C32H47N5O7S — CID 118087208

IUPAC(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CNC)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(=O)O)cs1)C(C)C
InChIInChI=1S/C32H47N5O7S/c1-8-20(4)29(36-27(39)17-33-5)32(43)37(6)24(19(2)3)15-26(44-7)31-35-23(18-45-31)30(42)34-22(25(38)16-28(40)41)14-21-12-10-9-11-13-21/h9-13,18-20,22,24,26,29,33H,8,14-17H2,1-7H3,(H,34,42)(H,36,39)(H,40,41)/t20?,22-,24+,26?,29-/m0/s1
InChIKeyGLXIFMKEXJDBFI-NVTJLISTSA-N
MW645.82 g/mol
LogP2.84
Rot. Bonds19

About (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid

(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid (PubChem CID 118087208) has the molecular formula C32H47N5O7S and a molecular weight of 645.82 g/mol. Its IUPAC name is (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid
PubChem CID118087208
Molecular FormulaC32H47N5O7S
Molecular Weight645.82 g/mol
Exact Mass645.32
IUPAC Name(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)CNC)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(=O)O)cs1)C(C)C
InChIInChI=1S/C32H47N5O7S/c1-8-20(4)29(36-27(39)17-33-5)32(43)37(6)24(19(2)3)15-26(44-7)31-35-23(18-45-31)30(42)34-22(25(38)16-28(40)41)14-21-12-10-9-11-13-21/h9-13,18-20,22,24,26,29,33H,8,14-17H2,1-7H3,(H,34,42)(H,36,39)(H,40,41)/t20?,22-,24+,26?,29-/m0/s1
InChIKeyGLXIFMKEXJDBFI-NVTJLISTSA-N
XLogP2.84
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.82
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
CID 123648153
2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[(2S)-4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
CID 118087222
(4S)-3-hydroxy-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 118087201
[(1R)-1-[[2-[(3R)-3-[[(2S,5S)-2-butan-2-yl-6-methyl-5-(methylamino)-4-oxoheptanoyl]-methylamino]-1-methoxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-phenylethyl]boronic acid
CID 157154576
2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-N-[(2S)-5-methyl-3-oxo-1-phenylhexan-2-yl]-1,3-thiazole-4-carboxamide
CID 58122524
methyl (2S)-2-[[(2S)-2-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 70791688
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521602
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118949473
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
CID 142601603
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 130382834
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 132500038

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The IUPAC name of (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid (CID 118087208) is (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid is CCC(C)[C@H](NC(=O)CNC)C(=O)N(C)[C@H](CC(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)CC(=O)O)cs1)C(C)C.
What is the InChIKey of (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The InChIKey is GLXIFMKEXJDBFI-NVTJLISTSA-N. The full InChI is InChI=1S/C32H47N5O7S/c1-8-20(4)29(36-27(39)17-33-5)32(43)37(6)24(19(2)3)15-26(44-7)31-35-23(18-45-31)30(42)34-22(25(38)16-28(40)41)14-21-12-10-9-11-13-21/h9-13,18-20,22,24,26,29,33H,8,14-17H2,1-7H3,(H,34,42)(H,36,39)(H,40,41)/t20?,22-,24+,26?,29-/m0/s1.
What are the key properties of (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid?
(4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid has a molecular weight of 645.82 g/mol, XLogP of 2.84, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[(3R)-1-methoxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 118087208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).