N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

C26H39N5O3 — CID 138545179

IUPACN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H39N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30)/t18-,19-,22-/m0/s1
InChIKeyBBHCDQRFNMLWRP-IPJJNNNSSA-N
MW469.63 g/mol
LogP3.84
Rot. Bonds10

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 138545179) 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]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
PubChem CID138545179
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H39N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(H,27,34)(H,28,32)(H,29,30)/t18-,19-,22-/m0/s1
InChIKeyBBHCDQRFNMLWRP-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-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-5-[(2S)-2-methylpiperidin-1-yl]-1,5-dioxopentan-2-yl]-4-methylpentanamide
CID 155179536
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-[(2R)-2-methylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-4,4-dimethylpentanamide
CID 155622244
(3S)-N'-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,2-dimethylpropyl)-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]butanediamide
CID 155622300
2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545215
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 162292394
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-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 138545307
2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545143
N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545254
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545247

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of 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) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)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]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The InChIKey is BBHCDQRFNMLWRP-IPJJNNNSSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-5-19-10-8-9-15-31(19)24(33)16-22(28-23(32)14-13-17(2)3)26(34)27-18(4)25-29-20-11-6-7-12-21(20)30-25/h6-7,11-12,17-19,22H,5,8-10,13-16H2,1-4H3,(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]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-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]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 138545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).