(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C30H43N3O6S — CID 134494152

IUPAC(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)CC(=O)NC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C30H43N3O6S/c1-7-19(4)13-27(35)32-24(18(2)3)16-26(39-21(6)34)29-33-25(17-40-29)28(36)31-23(14-20(5)30(37)38)15-22-11-9-8-10-12-22/h8-12,17-20,23-24,26H,7,13-16H2,1-6H3,(H,31,36)(H,32,35)(H,37,38)/t19-,20-,23+,24?,26+/m0/s1
InChIKeyKGSNLHJLBKIIAW-YGHIVCJLSA-N
MW573.76 g/mol
LogP5.17
Rot. Bonds16

About (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 134494152) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID134494152
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC Name(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC[C@H](C)CC(=O)NC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C30H43N3O6S/c1-7-19(4)13-27(35)32-24(18(2)3)16-26(39-21(6)34)29-33-25(17-40-29)28(36)31-23(14-20(5)30(37)38)15-22-11-9-8-10-12-22/h8-12,17-20,23-24,26H,7,13-16H2,1-6H3,(H,31,36)(H,32,35)(H,37,38)/t19-,20-,23+,24?,26+/m0/s1
InChIKeyKGSNLHJLBKIIAW-YGHIVCJLSA-N
XLogP5.17
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451851
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 142813638
(2R,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 72722977
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155201930
(2S,4S)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 72723243
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
[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
CID 123908394
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 134494152) is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)CC(=O)NC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.
What is the InChIKey of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is KGSNLHJLBKIIAW-YGHIVCJLSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-7-19(4)13-27(35)32-24(18(2)3)16-26(39-21(6)34)29-33-25(17-40-29)28(36)31-23(14-20(5)30(37)38)15-22-11-9-8-10-12-22/h8-12,17-20,23-24,26H,7,13-16H2,1-6H3,(H,31,36)(H,32,35)(H,37,38)/t19-,20-,23+,24?,26+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 573.76 g/mol, XLogP of 5.17, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 134494152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).