(2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide

C42H54ClN7O9 — CID 134322020

About (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide

(2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide (PubChem CID 134322020) has the molecular formula C42H54ClN7O9 and a molecular weight of 836.39 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
• PubChem CID: 134322020
• Molecular Formula: C42H54ClN7O9
• Molecular Weight: 836.39 g/mol
• Exact Mass: 835.37
• IUPAC Name: (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide
• SMILES: Cc1cccc(C[C@H](NC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@@]23CC3=O)[C@H](C)O)c1
• InChI: InChI=1S/C42H54ClN7O9/c1-23-9-7-10-27(15-23)16-31(46-41(59)45-29-12-8-11-28(43)17-29)36(54)47-35(26(4)51)40(58)49-22-30(52)18-33(49)39(57)48-14-6-5-13-32(48)37(55)44-25(3)38(56)50-21-24(2)19-42(50)20-34(42)53/h7-12,15,17,24-26,30-33,35,51-52H,5-6,13-14,16,18-22H2,1-4H3,(H,44,55)(H,47,54)(H2,45,46,59)/t24-,25+,26+,30-,31+,32+,33+,35+,42+/m1/s1
• InChIKey: YJEMXLQJSFUMGH-XEZMHADVSA-N
• XLogP: 1.67
• TPSA: 217.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.39
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide (CID 134322020) is (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide is Cc1cccc(C[C@H](NC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@@]23CC3=O)[C@H](C)O)c1.

What is the InChIKey of (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

The InChIKey is YJEMXLQJSFUMGH-XEZMHADVSA-N. The full InChI is InChI=1S/C42H54ClN7O9/c1-23-9-7-10-27(15-23)16-31(46-41(59)45-29-12-8-11-28(43)17-29)36(54)47-35(26(4)51)40(58)49-22-30(52)18-33(49)39(57)48-14-6-5-13-32(48)37(55)44-25(3)38(56)50-21-24(2)19-42(50)20-34(42)53/h7-12,15,17,24-26,30-33,35,51-52H,5-6,13-14,16,18-22H2,1-4H3,(H,44,55)(H,47,54)(H2,45,46,59)/t24-,25+,26+,30-,31+,32+,33+,35+,42+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide?

(2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide has a molecular weight of 836.39 g/mol, XLogP of 1.67, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-1-[(2S,3S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-[(3S,6R)-6-methyl-2-oxo-4-azaspiro[2.4]heptan-4-yl]-1-oxopropan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 134322020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).