N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C33H41N3O6S — CID 58635598

IUPACN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C33H41N3O6S/c1-23(2)29(33(40)34-22-25-13-7-4-8-14-25)31(38)30(37)28(21-24-11-5-3-6-12-24)35-32(39)26-15-17-27(18-16-26)43(41,42)36-19-9-10-20-36/h3-8,11-18,23,28-31,37-38H,9-10,19-22H2,1-2H3,(H,34,40)(H,35,39)/t28-,29+,30+,31+/m0/s1
InChIKeyDJGRYVGPFZZKQZ-UJOGNLFBSA-N
MW607.77 g/mol
LogP3.12
Rot. Bonds13

About N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 58635598) has the molecular formula C33H41N3O6S and a molecular weight of 607.77 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID58635598
Molecular FormulaC33H41N3O6S
Molecular Weight607.77 g/mol
Exact Mass607.27
IUPAC NameN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C33H41N3O6S/c1-23(2)29(33(40)34-22-25-13-7-4-8-14-25)31(38)30(37)28(21-24-11-5-3-6-12-24)35-32(39)26-15-17-27(18-16-26)43(41,42)36-19-9-10-20-36/h3-8,11-18,23,28-31,37-38H,9-10,19-22H2,1-2H3,(H,34,40)(H,35,39)/t28-,29+,30+,31+/m0/s1
InChIKeyDJGRYVGPFZZKQZ-UJOGNLFBSA-N
XLogP3.12
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.77
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 23577881
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635591
N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 142205153
N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 10188489
N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 147941127
benzyl N-[(2S)-3-methyl-1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]butan-2-yl]carbamate
CID 55939341
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8794925
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 142205144
(2S)-2-phenyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 7059174

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 58635598) is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DJGRYVGPFZZKQZ-UJOGNLFBSA-N. The full InChI is InChI=1S/C33H41N3O6S/c1-23(2)29(33(40)34-22-25-13-7-4-8-14-25)31(38)30(37)28(21-24-11-5-3-6-12-24)35-32(39)26-15-17-27(18-16-26)43(41,42)36-19-9-10-20-36/h3-8,11-18,23,28-31,37-38H,9-10,19-22H2,1-2H3,(H,34,40)(H,35,39)/t28-,29+,30+,31+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 607.77 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 58635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).