N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide

C28H43N5O3 — CID 66786264

IUPACN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)CC3CCCCC3)C2)nc2ccccc21
InChIInChI=1S/C28H43N5O3/c1-36-16-8-15-33-25-13-6-5-12-24(25)31-28(33)22-11-7-14-32(20-22)27(35)18-23(29)19-30-26(34)17-21-9-3-2-4-10-21/h5-6,12-13,21-23H,2-4,7-11,14-20,29H2,1H3,(H,30,34)/t22-,23+/m1/s1
InChIKeyLOFFCTKNJUNWOQ-PKTZIBPZSA-N
MW497.68 g/mol
LogP3.58
Rot. Bonds11

About N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide

N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide (PubChem CID 66786264) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
PubChem CID66786264
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC NameN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)CC3CCCCC3)C2)nc2ccccc21
InChIInChI=1S/C28H43N5O3/c1-36-16-8-15-33-25-13-6-5-12-24(25)31-28(33)22-11-7-14-32(20-22)27(35)18-23(29)19-30-26(34)17-21-9-3-2-4-10-21/h5-6,12-13,21-23H,2-4,7-11,14-20,29H2,1H3,(H,30,34)/t22-,23+/m1/s1
InChIKeyLOFFCTKNJUNWOQ-PKTZIBPZSA-N
XLogP3.58
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
CID 66786325
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
CID 66786146
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
CID 56933315
methyl 2-[[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]carbamoylamino]benzoate
CID 66786269
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(3,4-dichlorophenyl)urea
CID 66785238
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
1-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 66786488
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
CID 66784265
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide?
The IUPAC name of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide (CID 66786264) is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)CC3CCCCC3)C2)nc2ccccc21.
What is the InChIKey of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide?
The InChIKey is LOFFCTKNJUNWOQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H43N5O3/c1-36-16-8-15-33-25-13-6-5-12-24(25)31-28(33)22-11-7-14-32(20-22)27(35)18-23(29)19-30-26(34)17-21-9-3-2-4-10-21/h5-6,12-13,21-23H,2-4,7-11,14-20,29H2,1H3,(H,30,34)/t22-,23+/m1/s1.
What are the key properties of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide?
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide has a molecular weight of 497.68 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide is sourced from PubChem (CID 66786264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).