(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid

C41H48Cl2N4O8 — CID 157392044

About (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid

(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid (PubChem CID 157392044) has the molecular formula C41H48Cl2N4O8 and a molecular weight of 795.76 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid
• PubChem CID: 157392044
• Molecular Formula: C41H48Cl2N4O8
• Molecular Weight: 795.76 g/mol
• Exact Mass: 794.28
• IUPAC Name: (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid
• SMILES: CC(C)(C)OC(=O)N=C(Cc1ccc2c(c1)N(CCC(=O)CC[C@H](NC(=O)c1c(Cl)cc(-c3ccccc3)cc1Cl)C(=O)O)CCC2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H48Cl2N4O8/c1-40(2,3)54-38(52)45-34(46-39(53)55-41(4,5)6)22-25-14-15-27-13-10-19-47(33(27)21-25)20-18-29(48)16-17-32(37(50)51)44-36(49)35-30(42)23-28(24-31(35)43)26-11-8-7-9-12-26/h7-9,11-12,14-15,21,23-24,32H,10,13,16-20,22H2,1-6H3,(H,44,49)(H,50,51)(H,45,46,52,53)/t32-/m0/s1
• InChIKey: LRJMRFMXFGUISG-YTTGMZPUSA-N
• XLogP: 8.44
• TPSA: 163.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.76
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid (CID 157392044) is (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid is CC(C)(C)OC(=O)N=C(Cc1ccc2c(c1)N(CCC(=O)CC[C@H](NC(=O)c1c(Cl)cc(-c3ccccc3)cc1Cl)C(=O)O)CCC2)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid?

The InChIKey is LRJMRFMXFGUISG-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H48Cl2N4O8/c1-40(2,3)54-38(52)45-34(46-39(53)55-41(4,5)6)22-25-14-15-27-13-10-19-47(33(27)21-25)20-18-29(48)16-17-32(37(50)51)44-36(49)35-30(42)23-28(24-31(35)43)26-11-8-7-9-12-26/h7-9,11-12,14-15,21,23-24,32H,10,13,16-20,22H2,1-6H3,(H,44,49)(H,50,51)(H,45,46,52,53)/t32-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid?

(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid has a molecular weight of 795.76 g/mol, XLogP of 8.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-7-[7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-5-oxoheptanoic acid is sourced from PubChem (CID 157392044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).