N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

C35H38ClN7O3 — CID 122555069

IUPACN-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C35H38ClN7O3/c1-18-12-28-29(40-32(39-28)22-10-11-22)16-25(18)21-6-2-19(3-7-21)13-27(38)34(45)43(33(44)23-8-4-20(17-37)5-9-23)24-14-26(36)31-30(15-24)41-35(46)42-31/h2-3,6-7,12,14-16,20,22-23,27H,4-5,8-11,13,17,37-38H2,1H3,(H,39,40)(H2,41,42,46)/t20?,23?,27-/m0/s1
InChIKeyWJDMRXWYEALFML-ONHYFPECSA-N
MW640.19 g/mol
LogP5.43
Rot. Bonds8

About N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide

N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 122555069) has the molecular formula C35H38ClN7O3 and a molecular weight of 640.19 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
PubChem CID122555069
Molecular FormulaC35H38ClN7O3
Molecular Weight640.19 g/mol
Exact Mass639.27
IUPAC NameN-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide
SMILESCc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C35H38ClN7O3/c1-18-12-28-29(40-32(39-28)22-10-11-22)16-25(18)21-6-2-19(3-7-21)13-27(38)34(45)43(33(44)23-8-4-20(17-37)5-9-23)24-14-26(36)31-30(15-24)41-35(46)42-31/h2-3,6-7,12,14-16,20,22-23,27H,4-5,8-11,13,17,37-38H2,1H3,(H,39,40)(H2,41,42,46)/t20?,23?,27-/m0/s1
InChIKeyWJDMRXWYEALFML-ONHYFPECSA-N
XLogP5.43
TPSA166.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.19
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 117986600
2-Amino-N-{(2S,3S)-3-(biphenyl-4-yl)-1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl}-2-methylpropanamide
CID 49783052
4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 155511607
3-Amino-N-{(2S)-3-(biphenyl-4-yl)-1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-2,2-dimethylpropanamide
CID 49782851
3-Amino-N-{(2S)-3-(biphenyl-4-yl)-1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-3-methylbutanamide
CID 49782852
US9732075, Example 4.77
CID 118127486
(2R,4R)-N-[(2S)-1-[(7-chloro-2-methyl-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 147211936
(2R,4R)-N-[(2S)-1-[(7-chloro-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 156458879
N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 60162919
tert-butyl N-[[4-[[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenyl]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 117986588
4-(aminomethyl)-N-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-[2-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenyl]propan-2-yl]cyclohexane-1-carboxamide
CID 117986606
4-(aminomethyl)-N-[(2S)-3-[4-(2-cyclobutyl-7-fluoro-6-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 117986615

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide (CID 122555069) is N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is Cc1cc2[nH]c(C3CC3)nc2cc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is WJDMRXWYEALFML-ONHYFPECSA-N. The full InChI is InChI=1S/C35H38ClN7O3/c1-18-12-28-29(40-32(39-28)22-10-11-22)16-25(18)21-6-2-19(3-7-21)13-27(38)34(45)43(33(44)23-8-4-20(17-37)5-9-23)24-14-26(36)31-30(15-24)41-35(46)42-31/h2-3,6-7,12,14-16,20,22-23,27H,4-5,8-11,13,17,37-38H2,1H3,(H,39,40)(H2,41,42,46)/t20?,23?,27-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide?
N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 640.19 g/mol, XLogP of 5.43, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[4-(2-cyclopropyl-6-methyl-1H-benzimidazol-5-yl)phenyl]propanoyl]-4-(aminomethyl)-N-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122555069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).