N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

C30H39N5O3 — CID 44528581

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
SMILESCCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21
InChIInChI=1S/C30H39N5O3/c1-2-34-20-32-29-25(34)17-22(18-26(29)35-15-9-14-28(35)37)30(38)33-24(16-21-10-5-3-6-11-21)27(36)19-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-18,20,23-24,27,31,36H,2,4,7-9,12-16,19H2,1H3,(H,33,38)/t24-,27+/m0/s1
InChIKeyQSYMNHIIAPEVHN-RPLLCQBOSA-N
MW517.67 g/mol
LogP3.81
Rot. Bonds10

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (PubChem CID 44528581) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
PubChem CID44528581
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide
SMILESCCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21
InChIInChI=1S/C30H39N5O3/c1-2-34-20-32-29-25(34)17-22(18-26(29)35-15-9-14-28(35)37)30(38)33-24(16-21-10-5-3-6-11-21)27(36)19-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-18,20,23-24,27,31,36H,2,4,7-9,12-16,19H2,1H3,(H,33,38)/t24-,27+/m0/s1
InChIKeyQSYMNHIIAPEVHN-RPLLCQBOSA-N
XLogP3.81
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide (CID 44528581) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?
The InChIKey is QSYMNHIIAPEVHN-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-2-34-20-32-29-25(34)17-22(18-26(29)35-15-9-14-28(35)37)30(38)33-24(16-21-10-5-3-6-11-21)27(36)19-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-18,20,23-24,27,31,36H,2,4,7-9,12-16,19H2,1H3,(H,33,38)/t24-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(2-oxopyrrolidin-1-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 44528581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).