N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide

C31H40N4O3 — CID 44528694

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21
InChIInChI=1S/C31H40N4O3/c1-2-34-17-15-25-27(34)19-23(20-28(25)35-16-9-14-30(35)37)31(38)33-26(18-22-10-5-3-6-11-22)29(36)21-32-24-12-7-4-8-13-24/h3,5-6,10-11,15,17,19-20,24,26,29,32,36H,2,4,7-9,12-14,16,18,21H2,1H3,(H,33,38)/t26-,29+/m0/s1
InChIKeyNJPXIXZEWFGYGP-LITSAYRRSA-N
MW516.69 g/mol
LogP4.41
Rot. Bonds10

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (PubChem CID 44528694) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
PubChem CID44528694
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21
InChIInChI=1S/C31H40N4O3/c1-2-34-17-15-25-27(34)19-23(20-28(25)35-16-9-14-30(35)37)31(38)33-26(18-22-10-5-3-6-11-22)29(36)21-32-24-12-7-4-8-13-24/h3,5-6,10-11,15,17,19-20,24,26,29,32,36H,2,4,7-9,12-14,16,18,21H2,1H3,(H,33,38)/t26-,29+/m0/s1
InChIKeyNJPXIXZEWFGYGP-LITSAYRRSA-N
XLogP4.41
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (CID 44528694) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is CCn1ccc2c(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]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The InChIKey is NJPXIXZEWFGYGP-LITSAYRRSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-2-34-17-15-25-27(34)19-23(20-28(25)35-16-9-14-30(35)37)31(38)33-26(18-22-10-5-3-6-11-22)29(36)21-32-24-12-7-4-8-13-24/h3,5-6,10-11,15,17,19-20,24,26,29,32,36H,2,4,7-9,12-14,16,18,21H2,1H3,(H,33,38)/t26-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is sourced from PubChem (CID 44528694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).