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

C26H39N5O3 — CID 66786325

IUPACN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)C3CCCC3)C2)nc2ccccc21
InChIInChI=1S/C26H39N5O3/c1-34-15-7-14-31-23-12-5-4-11-22(23)29-25(31)20-10-6-13-30(18-20)24(32)16-21(27)17-28-26(33)19-8-2-3-9-19/h4-5,11-12,19-21H,2-3,6-10,13-18,27H2,1H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyYKXMBYOUXHJBFJ-RTWAWAEBSA-N
MW469.63 g/mol
LogP2.80
Rot. Bonds10

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

N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide (PubChem CID 66786325) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
PubChem CID66786325
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC NameN-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)C3CCCC3)C2)nc2ccccc21
InChIInChI=1S/C26H39N5O3/c1-34-15-7-14-31-23-12-5-4-11-22(23)29-25(31)20-10-6-13-30(18-20)24(32)16-21(27)17-28-26(33)19-8-2-3-9-19/h4-5,11-12,19-21H,2-3,6-10,13-18,27H2,1H3,(H,28,33)/t20-,21+/m1/s1
InChIKeyYKXMBYOUXHJBFJ-RTWAWAEBSA-N
XLogP2.80
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.80
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]-2-cyclohexylacetamide
CID 66786264
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
1-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-(2-chlorophenyl)urea
CID 56933315
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
CID 66786146
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
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
CID 66784265
(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
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(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
(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

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]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide (CID 66786325) is N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)CNC(=O)C3CCCC3)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]cyclopentanecarboxamide?
The InChIKey is YKXMBYOUXHJBFJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-34-15-7-14-31-23-12-5-4-11-22(23)29-25(31)20-10-6-13-30(18-20)24(32)16-21(27)17-28-26(33)19-8-2-3-9-19/h4-5,11-12,19-21H,2-3,6-10,13-18,27H2,1H3,(H,28,33)/t20-,21+/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]cyclopentanecarboxamide?
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide has a molecular weight of 469.63 g/mol, XLogP of 2.80, 10 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]cyclopentanecarboxamide is sourced from PubChem (CID 66786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).