(2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide

C42H55F2N7O8 — CID 145149905

About (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide

(2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide (PubChem CID 145149905) has the molecular formula C42H55F2N7O8 and a molecular weight of 823.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide
• PubChem CID: 145149905
• Molecular Formula: C42H55F2N7O8
• Molecular Weight: 823.94 g/mol
• Exact Mass: 823.41
• IUPAC Name: (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide
• SMILES: CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccc(C)cc1)[C@H](C)O
• InChI: InChI=1S/C42H55F2N7O8/c1-23-11-13-31(14-12-23)46-42(59)47-32(20-28-18-29(43)21-30(44)19-28)37(54)48-36(27(5)53)41(58)50-16-8-10-34(50)40(57)49-15-7-6-9-33(49)38(55)45-25(3)39(56)51-22-24(2)17-35(51)26(4)52/h11-14,18-19,21,24-25,27,32-36,53H,6-10,15-17,20,22H2,1-5H3,(H,45,55)(H,48,54)(H2,46,47,59)/t24-,25-,27-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: WUQTUOJDUSSOBX-BHLIMVDNSA-N
• XLogP: 2.57
• TPSA: 197.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.94
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide (CID 145149905) is (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide is CC(=O)[C@@H]1C[C@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Nc1ccc(C)cc1)[C@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide?

The InChIKey is WUQTUOJDUSSOBX-BHLIMVDNSA-N. The full InChI is InChI=1S/C42H55F2N7O8/c1-23-11-13-31(14-12-23)46-42(59)47-32(20-28-18-29(43)21-30(44)19-28)37(54)48-36(27(5)53)41(58)50-16-8-10-34(50)40(57)49-15-7-6-9-33(49)38(55)45-25(3)39(56)51-22-24(2)17-35(51)26(4)52/h11-14,18-19,21,24-25,27,32-36,53H,6-10,15-17,20,22H2,1-5H3,(H,45,55)(H,48,54)(H2,46,47,59)/t24-,25-,27-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide?

(2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide has a molecular weight of 823.94 g/mol, XLogP of 2.57, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S,3S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]piperidine-2-carboxamide is sourced from PubChem (CID 145149905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).