(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide

C28H39N5O3 — CID 155179468

IUPAC(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide
SMILESC[C@H](NC(=O)[C@H](CCC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1
InChIInChI=1S/C28H39N5O3/c1-19-8-6-7-15-33(19)26(35)14-13-24(32-25(34)17-22-11-12-22)28(36)30-20(2)27-29-18-23(31-27)16-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,31)(H,30,36)(H,32,34)/t19-,20-,24-/m0/s1
InChIKeyDPRRHYBKVTYSOM-SKPFHBQLSA-N
MW493.65 g/mol
LogP3.64
Rot. Bonds11

About (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide

(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide (PubChem CID 155179468) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide
PubChem CID155179468
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide
SMILESC[C@H](NC(=O)[C@H](CCC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1
InChIInChI=1S/C28H39N5O3/c1-19-8-6-7-15-33(19)26(35)14-13-24(32-25(34)17-22-11-12-22)28(36)30-20(2)27-29-18-23(31-27)16-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,31)(H,30,36)(H,32,34)/t19-,20-,24-/m0/s1
InChIKeyDPRRHYBKVTYSOM-SKPFHBQLSA-N
XLogP3.64
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 138545190
N-[1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
CID 155164606
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
CID 155179536
(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
CID 158350597
(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
CID 138545100
N-[1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 142558271
N-[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155164598
N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,5-dioxo-5-[(2R)-2-phenylpyrrolidin-1-yl]pentan-2-yl]-4-methylpentanamide
CID 155179479
N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 155164543
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622244
(2R,5S)-N-[(3-aminophenyl)methyl]-2-methyl-7-[(2S)-2-methylpiperidin-1-yl]-4,7-dioxo-5-(3-phenylpropanoylamino)heptanamide
CID 159021390
N-[(3S,6R)-6-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-(oxan-4-yl)acetamide
CID 159704074

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide (CID 155179468) is (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide is C[C@H](NC(=O)[C@H](CCC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide?
The InChIKey is DPRRHYBKVTYSOM-SKPFHBQLSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-19-8-6-7-15-33(19)26(35)14-13-24(32-25(34)17-22-11-12-22)28(36)30-20(2)27-29-18-23(31-27)16-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,31)(H,30,36)(H,32,34)/t19-,20-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide?
(2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide has a molecular weight of 493.65 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]-2-[(2-cyclopropylacetyl)amino]-5-[(2S)-2-methylpiperidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 155179468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).