N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

C24H33N5O2 — CID 110163718

IUPACN-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCc1nccn1[C@@H]1CC[C@@H](N(C)C(=O)CCCn2c(C(C)C)nc3ccccc32)[C@H]1O
InChIInChI=1S/C24H33N5O2/c1-16(2)24-26-18-8-5-6-9-19(18)29(24)14-7-10-22(30)27(4)20-11-12-21(23(20)31)28-15-13-25-17(28)3/h5-6,8-9,13,15-16,20-21,23,31H,7,10-12,14H2,1-4H3/t20-,21-,23-/m1/s1
InChIKeyDYJCRIFFJCNIEU-MQSCRBSSSA-N
MW423.56 g/mol
LogP3.67
Rot. Bonds7

About N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (PubChem CID 110163718) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
PubChem CID110163718
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCc1nccn1[C@@H]1CC[C@@H](N(C)C(=O)CCCn2c(C(C)C)nc3ccccc32)[C@H]1O
InChIInChI=1S/C24H33N5O2/c1-16(2)24-26-18-8-5-6-9-19(18)29(24)14-7-10-22(30)27(4)20-11-12-21(23(20)31)28-15-13-25-17(28)3/h5-6,8-9,13,15-16,20-21,23,31H,7,10-12,14H2,1-4H3/t20-,21-,23-/m1/s1
InChIKeyDYJCRIFFJCNIEU-MQSCRBSSSA-N
XLogP3.67
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethylbenzimidazol-1-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163698
5-[2-[1-(dimethylamino)ethyl]benzimidazol-1-yl]pentanoic acid
CID 82311950
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide
CID 79377840
3-(2-propan-2-ylbenzimidazol-1-yl)propanamide
CID 3627686
2-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methylbenzenesulfonamide
CID 110127280
3-[2-[1-(dimethylamino)ethyl]benzimidazol-1-yl]propan-1-ol
CID 82311877
3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methylbenzenesulfonamide
CID 110127281
1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996565
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559
N-[[(3R)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 124984500
2-[1H-benzimidazol-2-ylmethyl(methyl)amino]-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]acetamide
CID 110163696

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (CID 110163718) is N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is Cc1nccn1[C@@H]1CC[C@@H](N(C)C(=O)CCCn2c(C(C)C)nc3ccccc32)[C@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The InChIKey is DYJCRIFFJCNIEU-MQSCRBSSSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-16(2)24-26-18-8-5-6-9-19(18)29(24)14-7-10-22(30)27(4)20-11-12-21(23(20)31)28-15-13-25-17(28)3/h5-6,8-9,13,15-16,20-21,23,31H,7,10-12,14H2,1-4H3/t20-,21-,23-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide has a molecular weight of 423.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is sourced from PubChem (CID 110163718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).