methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate

C31H38Cl2N4O4 — CID 175267126

About methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate

methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 175267126) has the molecular formula C31H38Cl2N4O4 and a molecular weight of 601.58 g/mol. Its IUPAC name is methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate
• PubChem CID: 175267126
• Molecular Formula: C31H38Cl2N4O4
• Molecular Weight: 601.58 g/mol
• Exact Mass: 600.23
• IUPAC Name: methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](NC(=O)c1ccc(-c2cc(CN)ccc2Cl)c(-c2ccc(Cl)c(OCCCN(C)C)c2)n1)C(C)C
• InChI: InChI=1S/C31H38Cl2N4O4/c1-19(2)27(17-29(38)40-5)36-31(39)26-12-9-22(23-15-20(18-34)7-10-24(23)32)30(35-26)21-8-11-25(33)28(16-21)41-14-6-13-37(3)4/h7-12,15-16,19,27H,6,13-14,17-18,34H2,1-5H3,(H,36,39)/t27-/m0/s1
• InChIKey: KTQSQUUUSDOEMA-MHZLTWQESA-N
• XLogP: 5.83
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate (CID 175267126) is methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)C[C@H](NC(=O)c1ccc(-c2cc(CN)ccc2Cl)c(-c2ccc(Cl)c(OCCCN(C)C)c2)n1)C(C)C.

What is the InChIKey of methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?

The InChIKey is KTQSQUUUSDOEMA-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38Cl2N4O4/c1-19(2)27(17-29(38)40-5)36-31(39)26-12-9-22(23-15-20(18-34)7-10-24(23)32)30(35-26)21-8-11-25(33)28(16-21)41-14-6-13-37(3)4/h7-12,15-16,19,27H,6,13-14,17-18,34H2,1-5H3,(H,36,39)/t27-/m0/s1.

What are the key properties of methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate?

methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 601.58 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[5-[5-(aminomethyl)-2-chlorophenyl]-6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]pyridine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175267126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).