(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C37H57N5O7S — CID 129207591

IUPAC(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C37H57N5O7S/c1-9-49-31(35-39-28(22-50-35)33(43)38-27(19-24(4)37(46)47)20-26-15-11-10-12-16-26)21-30(23(2)3)42(7)36(45)32(25(5)48-8)40-34(44)29-17-13-14-18-41(29)6/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1
InChIKeyJRFWMCCLKVDIJW-BWFKFWHESA-N
MW715.96 g/mol
LogP4.55
Rot. Bonds19

About (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 129207591) has the molecular formula C37H57N5O7S and a molecular weight of 715.96 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID129207591
Molecular FormulaC37H57N5O7S
Molecular Weight715.96 g/mol
Exact Mass715.40
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
InChIInChI=1S/C37H57N5O7S/c1-9-49-31(35-39-28(22-50-35)33(43)38-27(19-24(4)37(46)47)20-26-15-11-10-12-16-26)21-30(23(2)3)42(7)36(45)32(25(5)48-8)40-34(44)29-17-13-14-18-41(29)6/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1
InChIKeyJRFWMCCLKVDIJW-BWFKFWHESA-N
XLogP4.55
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.96
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 129207591) is (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is JRFWMCCLKVDIJW-BWFKFWHESA-N. The full InChI is InChI=1S/C37H57N5O7S/c1-9-49-31(35-39-28(22-50-35)33(43)38-27(19-24(4)37(46)47)20-26-15-11-10-12-16-26)21-30(23(2)3)42(7)36(45)32(25(5)48-8)40-34(44)29-17-13-14-18-41(29)6/h10-12,15-16,22-25,27,29-32H,9,13-14,17-21H2,1-8H3,(H,38,43)(H,40,44)(H,46,47)/t24-,25-,27+,29+,30+,31+,32-/m0/s1.
What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 715.96 g/mol, XLogP of 4.55, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-[(1R,3R)-1-ethoxy-3-[[(2S,3S)-3-methoxy-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 129207591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).