(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide

C23H28N4O3S — CID 165051063

IUPAC(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide
SMILESCc1cccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)c1.O=S=O
InChIInChI=1S/C23H28N4O.O2S/c1-15-7-6-8-19(13-15)27-12-11-18(14-27)24-23(28)17(3)16(2)22-25-20-9-4-5-10-21(20)26-22;1-3-2/h4-10,13,16-18H,11-12,14H2,1-3H3,(H,24,28)(H,25,26);/t16-,17-,18+;/m0./s1
InChIKeyPQYMZJIXWOPJMG-WSLRHHBVSA-N
MW440.57 g/mol
LogP3.34
Rot. Bonds5

About (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide

(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide (PubChem CID 165051063) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide.

Molecular Properties

Compound Name(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide
PubChem CID165051063
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide
SMILESCc1cccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)c1.O=S=O
InChIInChI=1S/C23H28N4O.O2S/c1-15-7-6-8-19(13-15)27-12-11-18(14-27)24-23(28)17(3)16(2)22-25-20-9-4-5-10-21(20)26-22;1-3-2/h4-10,13,16-18H,11-12,14H2,1-3H3,(H,24,28)(H,25,26);/t16-,17-,18+;/m0./s1
InChIKeyPQYMZJIXWOPJMG-WSLRHHBVSA-N
XLogP3.34
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-(1H-benzimidazol-2-yl)-N-[(3R)-1-(3,4-dimethylphenyl)pyrrolidin-3-yl]-2-methylbutanamide
CID 164972635
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
1-[1-(3-methylphenyl)pyrrolidin-3-yl]-3-naphthalen-1-ylurea
CID 22327579
2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 164964194
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-[(3R)-1-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 167587677
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479
N-[3-[4-[[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]amino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 125179634
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
CID 146145486
N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119899530
N-[1-(3-methylphenyl)piperidin-4-yl]azetidine-2-carboxamide
CID 131916614
(3S)-3-amino-4-[[1-(3-methylphenyl)piperidin-4-yl]amino]-4-oxobutanoic acid
CID 131933132

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide?
The IUPAC name of (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide (CID 165051063) is (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide.
What is the SMILES notation for (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide?
The canonical SMILES for (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide is Cc1cccc(N2CC[C@@H](NC(=O)[C@@H](C)[C@H](C)c3nc4ccccc4[nH]3)C2)c1.O=S=O.
What is the InChIKey of (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide?
The InChIKey is PQYMZJIXWOPJMG-WSLRHHBVSA-N. The full InChI is InChI=1S/C23H28N4O.O2S/c1-15-7-6-8-19(13-15)27-12-11-18(14-27)24-23(28)17(3)16(2)22-25-20-9-4-5-10-21(20)26-22;1-3-2/h4-10,13,16-18H,11-12,14H2,1-3H3,(H,24,28)(H,25,26);/t16-,17-,18+;/m0./s1.
What are the key properties of (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide?
(2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide has a molecular weight of 440.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1H-benzimidazol-2-yl)-2-methyl-N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]butanamide;sulfur dioxide is sourced from PubChem (CID 165051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).