N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide

C26H39N5O3 — CID 155179536

IUPACN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](CCC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H39N5O3/c1-17(2)12-14-23(32)28-22(13-15-24(33)31-16-8-7-9-18(31)3)26(34)27-19(4)25-29-20-10-5-6-11-21(20)30-25/h5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30)/t18-,19-,22-/m0/s1
InChIKeyNMRCHANQFKLYEY-IPJJNNNSSA-N
MW469.63 g/mol
LogP3.84
Rot. Bonds10

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide (PubChem CID 155179536) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
PubChem CID155179536
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)N[C@@H](CCC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H39N5O3/c1-17(2)12-14-23(32)28-22(13-15-24(33)31-16-8-7-9-18(31)3)26(34)27-19(4)25-29-20-10-5-6-11-21(20)30-25/h5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30)/t18-,19-,22-/m0/s1
InChIKeyNMRCHANQFKLYEY-IPJJNNNSSA-N
XLogP3.84
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 138545179
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
N-[(2S)-1-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide
CID 142558124
N-[(3S,6S)-6-(1H-benzimidazol-2-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]-1,4-dioxoheptan-3-yl]-4,4-dimethylpentanamide
CID 162295080
(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
[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545347
N-[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 146001239
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide;dihydrochloride
CID 119834530
N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2R)-4-[5-[[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-phenylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-3-methylcyclobutane-1-carboxamide
CID 166980486
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18116519
(2R)-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 21082288

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of 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) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide is CC(C)CCC(=O)N[C@@H](CCC(=O)N1CCCC[C@@H]1C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide?
The InChIKey is NMRCHANQFKLYEY-IPJJNNNSSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-17(2)12-14-23(32)28-22(13-15-24(33)31-16-8-7-9-18(31)3)26(34)27-19(4)25-29-20-10-5-6-11-21(20)30-25/h5-6,10-11,17-19,22H,7-9,12-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30)/t18-,19-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide?
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide has a molecular weight of 469.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 155179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).