2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

C40H49N7O8S — CID 170288399

About 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 170288399) has the molecular formula C40H49N7O8S and a molecular weight of 787.94 g/mol. Its IUPAC name is 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
• PubChem CID: 170288399
• Molecular Formula: C40H49N7O8S
• Molecular Weight: 787.94 g/mol
• Exact Mass: 787.34
• IUPAC Name: 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)c2)cc1
• InChI: InChI=1S/C40H49N7O8S/c1-25-7-2-3-8-30(25)45-39(53)44-28-14-11-26(12-15-28)21-36(50)43-29-16-17-32(55-23-37(51)52)27(22-29)13-18-35(49)42-20-6-19-41-34(48)10-5-4-9-33-38-31(24-56-33)46-40(54)47-38/h2-3,7-8,11-12,14-17,22,31,33,38H,4-6,9-10,13,18-21,23-24H2,1H3,(H,41,48)(H,42,49)(H,43,50)(H,51,52)(H2,44,45,53)(H2,46,47,54)/t31-,33?,38-/m0/s1
• InChIKey: MEANBJPDLNLKJA-UKZIXPBESA-N
• XLogP: 4.56
• TPSA: 216.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.94
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 170288399) is 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)c2)cc1.

What is the InChIKey of 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The InChIKey is MEANBJPDLNLKJA-UKZIXPBESA-N. The full InChI is InChI=1S/C40H49N7O8S/c1-25-7-2-3-8-30(25)45-39(53)44-28-14-11-26(12-15-28)21-36(50)43-29-16-17-32(55-23-37(51)52)27(22-29)13-18-35(49)42-20-6-19-41-34(48)10-5-4-9-33-38-31(24-56-33)46-40(54)47-38/h2-3,7-8,11-12,14-17,22,31,33,38H,4-6,9-10,13,18-21,23-24H2,1H3,(H,41,48)(H,42,49)(H,43,50)(H,51,52)(H2,44,45,53)(H2,46,47,54)/t31-,33?,38-/m0/s1.

What are the key properties of 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 787.94 g/mol, XLogP of 4.56, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 170288399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).