(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C35H46Cl2N6O5 — CID 68957612

About (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 68957612) has the molecular formula C35H46Cl2N6O5 and a molecular weight of 701.70 g/mol. Its IUPAC name is (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 68957612
• Molecular Formula: C35H46Cl2N6O5
• Molecular Weight: 701.70 g/mol
• Exact Mass: 700.29
• IUPAC Name: (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)O)[C@@H](C(Cc3ccc(Cl)c(Cl)c3)C(=O)N3CCC(N4CCN(C)CC4)CC3)C1)C(=O)N2
• InChI: InChI=1S/C35H46Cl2N6O5/c1-39-15-17-40(18-16-39)25-8-11-41(12-9-25)33(44)28(19-23-3-5-29(36)30(37)20-23)32-22-26(10-14-43(32)35(46)47)42-13-7-24-21-27(48-2)4-6-31(24)38-34(42)45/h3-6,20-21,25-26,28,32H,7-19,22H2,1-2H3,(H,38,45)(H,46,47)/t26?,28?,32-/m1/s1
• InChIKey: LTDVIOFYVGLDAS-ABGNQCRCSA-N
• XLogP: 5.00
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 68957612) is (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is COc1ccc2c(c1)CCN(C1CCN(C(=O)O)[C@@H](C(Cc3ccc(Cl)c(Cl)c3)C(=O)N3CCC(N4CCN(C)CC4)CC3)C1)C(=O)N2.

What is the InChIKey of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is LTDVIOFYVGLDAS-ABGNQCRCSA-N. The full InChI is InChI=1S/C35H46Cl2N6O5/c1-39-15-17-40(18-16-39)25-8-11-41(12-9-25)33(44)28(19-23-3-5-29(36)30(37)20-23)32-22-26(10-14-43(32)35(46)47)42-13-7-24-21-27(48-2)4-6-31(24)38-34(42)45/h3-6,20-21,25-26,28,32H,7-19,22H2,1-2H3,(H,38,45)(H,46,47)/t26?,28?,32-/m1/s1.

What are the key properties of (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 701.70 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(3,4-dichlorophenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68957612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).