(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

C29H30N6O2 — CID 90149342

IUPAC(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESNC(=O)CCCCC[C@H](NC(=O)Cn1cnc2ccccc21)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H30N6O2/c30-27(36)13-3-1-2-11-24(33-28(37)18-35-19-32-23-10-6-7-12-26(23)35)29-31-17-25(34-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,12,14-17,19,24H,1-3,11,13,18H2,(H2,30,36)(H,31,34)(H,33,37)/t24-/m0/s1
InChIKeyCCOZQHXRZKAHCZ-DEOSSOPVSA-N
MW494.60 g/mol
LogP4.87
Rot. Bonds11

About (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 90149342) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID90149342
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESNC(=O)CCCCC[C@H](NC(=O)Cn1cnc2ccccc21)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C29H30N6O2/c30-27(36)13-3-1-2-11-24(33-28(37)18-35-19-32-23-10-6-7-12-26(23)35)29-31-17-25(34-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,12,14-17,19,24H,1-3,11,13,18H2,(H2,30,36)(H,31,34)(H,33,37)/t24-/m0/s1
InChIKeyCCOZQHXRZKAHCZ-DEOSSOPVSA-N
XLogP4.87
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-7-amino-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,2,5-thiadiazole-3-carboxamide
CID 90149337
7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 118453129
N-[7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-4-(tetrazol-1-yl)benzamide
CID 118453184
5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
CID 90149122
1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
CID 118453130
(7S)-N-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 44574066
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-propan-2-ylheptanamide
CID 44574126
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
(7S)-N-ethoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 87331783
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 162059405
(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
CID 90149608

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The IUPAC name of (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 90149342) is (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.
What is the SMILES notation for (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The canonical SMILES for (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is NC(=O)CCCCC[C@H](NC(=O)Cn1cnc2ccccc21)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is CCOZQHXRZKAHCZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N6O2/c30-27(36)13-3-1-2-11-24(33-28(37)18-35-19-32-23-10-6-7-12-26(23)35)29-31-17-25(34-29)22-15-14-20-8-4-5-9-21(20)16-22/h4-10,12,14-17,19,24H,1-3,11,13,18H2,(H2,30,36)(H,31,34)(H,33,37)/t24-/m0/s1.
What are the key properties of (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 494.60 g/mol, XLogP of 4.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(benzimidazol-1-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 90149342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).