3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid

C47H51ClN6O7 — CID 123647429

About 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid

3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid (PubChem CID 123647429) has the molecular formula C47H51ClN6O7 and a molecular weight of 847.41 g/mol. Its IUPAC name is 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
• PubChem CID: 123647429
• Molecular Formula: C47H51ClN6O7
• Molecular Weight: 847.41 g/mol
• Exact Mass: 846.35
• IUPAC Name: 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
• SMILES: [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(OCC(O)(C(=O)O)C5CCCC5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
• InChI: InChI=1S/C47H51ClN6O7/c1-29(49)54-41-18-17-37(60-2)25-39(41)43(32-13-15-36(48)16-14-32)52-40(44(54)50)26-42(55)51-27-30-7-5-8-33(23-30)31-19-21-53(22-20-31)45(56)34-9-6-12-38(24-34)61-28-47(59,46(57)58)35-10-3-4-11-35/h5-9,12-18,23-25,31,35,40,49-50,59H,3-4,10-11,19-22,26-28H2,1-2H3,(H,51,55)(H,57,58)/b49-29+,50-44+
• InChIKey: RKNNISZJTFESFH-RJWYGRCMSA-N
• XLogP: 7.46
• TPSA: 188.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.41
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid?

The IUPAC name of 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid (CID 123647429) is 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid.

What is the SMILES notation for 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid?

The canonical SMILES for 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid is [H]/N=C(\C)N1/C(=N/[H])C(CC(=O)NCc2cccc(C3CCN(C(=O)c4cccc(OCC(O)(C(=O)O)C5CCCC5)c4)CC3)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.

What is the InChIKey of 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid?

The InChIKey is RKNNISZJTFESFH-RJWYGRCMSA-N. The full InChI is InChI=1S/C47H51ClN6O7/c1-29(49)54-41-18-17-37(60-2)25-39(41)43(32-13-15-36(48)16-14-32)52-40(44(54)50)26-42(55)51-27-30-7-5-8-33(23-30)31-19-21-53(22-20-31)45(56)34-9-6-12-38(24-34)61-28-47(59,46(57)58)35-10-3-4-11-35/h5-9,12-18,23-25,31,35,40,49-50,59H,3-4,10-11,19-22,26-28H2,1-2H3,(H,51,55)(H,57,58)/b49-29+,50-44+.

What are the key properties of 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid?

3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid has a molecular weight of 847.41 g/mol, XLogP of 7.46, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid is sourced from PubChem (CID 123647429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).