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

C36H47ClN10O3 — CID 122441787

IUPAC5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN(C)C)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H46N10O3.ClH/c1-23-19-32(34(47)39-17-4-18-45(2)3)40-22-30(23)26-9-5-24(6-10-26)20-31(38)36(49)46(35(48)28-11-7-25(21-37)8-12-28)29-15-13-27(14-16-29)33-41-43-44-42-33;/h5-6,9-10,13-16,19,22,25,28,31H,4,7-8,11-12,17-18,20-21,37-38H2,1-3H3,(H,39,47)(H,41,42,43,44);1H/t25?,28?,31-;/m0./s1
InChIKeyBPEGMLYNEQDQLS-RTWRPOEWSA-N
MW703.29 g/mol
LogP3.54
Rot. Bonds13

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

5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride (PubChem CID 122441787) has the molecular formula C36H47ClN10O3 and a molecular weight of 703.29 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride
PubChem CID122441787
Molecular FormulaC36H47ClN10O3
Molecular Weight703.29 g/mol
Exact Mass702.35
IUPAC Name5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCCCN(C)C)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C36H46N10O3.ClH/c1-23-19-32(34(47)39-17-4-18-45(2)3)40-22-30(23)26-9-5-24(6-10-26)20-31(38)36(49)46(35(48)28-11-7-25(21-37)8-12-28)29-15-13-27(14-16-29)33-41-43-44-42-33;/h5-6,9-10,13-16,19,22,25,28,31H,4,7-8,11-12,17-18,20-21,37-38H2,1-3H3,(H,39,47)(H,41,42,43,44);1H/t25?,28?,31-;/m0./s1
InChIKeyBPEGMLYNEQDQLS-RTWRPOEWSA-N
XLogP3.54
TPSA189.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.29
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride (CID 122441787) is 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride is Cc1cc(C(=O)NCCCN(C)C)ncc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride?
The InChIKey is BPEGMLYNEQDQLS-RTWRPOEWSA-N. The full InChI is InChI=1S/C36H46N10O3.ClH/c1-23-19-32(34(47)39-17-4-18-45(2)3)40-22-30(23)26-9-5-24(6-10-26)20-31(38)36(49)46(35(48)28-11-7-25(21-37)8-12-28)29-15-13-27(14-16-29)33-41-43-44-42-33;/h5-6,9-10,13-16,19,22,25,28,31H,4,7-8,11-12,17-18,20-21,37-38H2,1-3H3,(H,39,47)(H,41,42,43,44);1H/t25?,28?,31-;/m0./s1.
What are the key properties of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride?
5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride has a molecular weight of 703.29 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-N-[3-(dimethylamino)propyl]-4-methylpyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122441787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).