(3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid

C43H61N5O8S — CID 89057106

About (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid

(3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 89057106) has the molecular formula C43H61N5O8S and a molecular weight of 808.05 g/mol. Its IUPAC name is (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid
• PubChem CID: 89057106
• Molecular Formula: C43H61N5O8S
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.42
• IUPAC Name: (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid
• SMILES: CCCc1cc(CCCCOCC(=O)NCCCCCNC(=O)c2cccc(NC(=O)[C@@H]3C[C@H](SC4=C(C(=O)O)N(C=O)C(C(C)C)[C@H]4C)CN3)c2)ccc1OC
• InChI: InChI=1S/C43H61N5O8S/c1-6-13-31-22-30(17-18-36(31)55-5)14-8-11-21-56-26-37(50)44-19-9-7-10-20-45-41(51)32-15-12-16-33(23-32)47-42(52)35-24-34(25-46-35)57-40-29(4)38(28(2)3)48(27-49)39(40)43(53)54/h12,15-18,22-23,27-29,34-35,38,46H,6-11,13-14,19-21,24-26H2,1-5H3,(H,44,50)(H,45,51)(H,47,52)(H,53,54)/t29-,34+,35+,38?/m1/s1
• InChIKey: XJBLQLDAWWEOQZ-PPMHWPOXSA-N
• XLogP: 5.53
• TPSA: 175.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid?

The IUPAC name of (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid (CID 89057106) is (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid.

What is the SMILES notation for (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid?

The canonical SMILES for (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid is CCCc1cc(CCCCOCC(=O)NCCCCCNC(=O)c2cccc(NC(=O)[C@@H]3C[C@H](SC4=C(C(=O)O)N(C=O)C(C(C)C)[C@H]4C)CN3)c2)ccc1OC.

What is the InChIKey of (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid?

The InChIKey is XJBLQLDAWWEOQZ-PPMHWPOXSA-N. The full InChI is InChI=1S/C43H61N5O8S/c1-6-13-31-22-30(17-18-36(31)55-5)14-8-11-21-56-26-37(50)44-19-9-7-10-20-45-41(51)32-15-12-16-33(23-32)47-42(52)35-24-34(25-46-35)57-40-29(4)38(28(2)3)48(27-49)39(40)43(53)54/h12,15-18,22-23,27-29,34-35,38,46H,6-11,13-14,19-21,24-26H2,1-5H3,(H,44,50)(H,45,51)(H,47,52)(H,53,54)/t29-,34+,35+,38?/m1/s1.

What are the key properties of (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid?

(3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 808.05 g/mol, XLogP of 5.53, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 89057106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).