5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride

C38H51ClN10O3 — CID 122441536

About 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride

5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride (PubChem CID 122441536) has the molecular formula C38H51ClN10O3 and a molecular weight of 731.35 g/mol. Its IUPAC name is 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride
• PubChem CID: 122441536
• Molecular Formula: C38H51ClN10O3
• Molecular Weight: 731.35 g/mol
• Exact Mass: 730.38
• IUPAC Name: 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCCNC(=O)c1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.Cl
• InChI: InChI=1S/C38H50N10O3.ClH/c1-4-47(5-2)22-6-21-41-37(50)33-20-19-32(25(3)42-33)28-11-7-26(8-12-28)23-34(35(40)49)48(38(51)30-13-9-27(24-39)10-14-30)31-17-15-29(16-18-31)36-43-45-46-44-36;/h7-8,11-12,15-20,27,30,34H,4-6,9-10,13-14,21-24,39H2,1-3H3,(H2,40,49)(H,41,50)(H,43,44,45,46);1H/t27?,30?,34-;/m0./s1
• InChIKey: ANLYODWILUQRIJ-YDUCBGKDSA-N
• XLogP: 4.32
• TPSA: 189.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.35
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride?

The IUPAC name of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride (CID 122441536) is 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride?

The canonical SMILES for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride is CCN(CC)CCCNC(=O)c1ccc(-c2ccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(C)n1.Cl.

What is the InChIKey of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride?

The InChIKey is ANLYODWILUQRIJ-YDUCBGKDSA-N. The full InChI is InChI=1S/C38H50N10O3.ClH/c1-4-47(5-2)22-6-21-41-37(50)33-20-19-32(25(3)42-33)28-11-7-26(8-12-28)23-34(35(40)49)48(38(51)30-13-9-27(24-39)10-14-30)31-17-15-29(16-18-31)36-43-45-46-44-36;/h7-8,11-12,15-20,27,30,34H,4-6,9-10,13-14,21-24,39H2,1-3H3,(H2,40,49)(H,41,50)(H,43,44,45,46);1H/t27?,30?,34-;/m0./s1.

What are the key properties of 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride?

5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride has a molecular weight of 731.35 g/mol, XLogP of 4.32, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S)-3-amino-2-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(diethylamino)propyl]-6-methylpyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122441536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).