5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide

C39H50N8O4 — CID 122441650

IUPAC5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H50N8O4/c1-23-31(17-19-33(42-23)37(49)43-28-12-14-29(15-13-28)46(2)3)26-8-4-24(5-9-26)20-35(36(41)48)47(38(50)27-10-6-25(22-40)7-11-27)30-16-18-32-34(21-30)45-39(51)44-32/h4-5,8-9,16-19,21,25,27-29,35H,6-7,10-15,20,22,40H2,1-3H3,(H2,41,48)(H,43,49)(H2,44,45,51)/t25?,27?,28?,29?,35-/m0/s1
InChIKeyOBOJLXSMYSAZQH-MKQBGMGCSA-N
MW694.88 g/mol
LogP4.02
Rot. Bonds11

About 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide

5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide (PubChem CID 122441650) has the molecular formula C39H50N8O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide
PubChem CID122441650
Molecular FormulaC39H50N8O4
Molecular Weight694.88 g/mol
Exact Mass694.40
IUPAC Name5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide
SMILESCc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C39H50N8O4/c1-23-31(17-19-33(42-23)37(49)43-28-12-14-29(15-13-28)46(2)3)26-8-4-24(5-9-26)20-35(36(41)48)47(38(50)27-10-6-25(22-40)7-11-27)30-16-18-32-34(21-30)45-39(51)44-32/h4-5,8-9,16-19,21,25,27-29,35H,6-7,10-15,20,22,40H2,1-3H3,(H2,41,48)(H,43,49)(H2,44,45,51)/t25?,27?,28?,29?,35-/m0/s1
InChIKeyOBOJLXSMYSAZQH-MKQBGMGCSA-N
XLogP4.02
TPSA183.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.88
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide (CID 122441650) is 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide is Cc1nc(C(=O)NC2CCC(N(C)C)CC2)ccc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide?
The InChIKey is OBOJLXSMYSAZQH-MKQBGMGCSA-N. The full InChI is InChI=1S/C39H50N8O4/c1-23-31(17-19-33(42-23)37(49)43-28-12-14-29(15-13-28)46(2)3)26-8-4-24(5-9-26)20-35(36(41)48)47(38(50)27-10-6-25(22-40)7-11-27)30-16-18-32-34(21-30)45-39(51)44-32/h4-5,8-9,16-19,21,25,27-29,35H,6-7,10-15,20,22,40H2,1-3H3,(H2,41,48)(H,43,49)(H2,44,45,51)/t25?,27?,28?,29?,35-/m0/s1.
What are the key properties of 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide?
5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide has a molecular weight of 694.88 g/mol, XLogP of 4.02, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-amino-2-[[4-(aminomethyl)cyclohexanecarbonyl]-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropyl]phenyl]-N-[4-(dimethylamino)cyclohexyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 122441650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).