N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide

C27H35N3O3 — CID 1055116

IUPACN-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NC[C@@H]2CCCO2)c1)c1ccccc1
InChIInChI=1S/C27H35N3O3/c1-2-23(20-10-5-3-6-11-20)27(32)29-21-13-14-25(30-15-7-4-8-16-30)24(18-21)26(31)28-19-22-12-9-17-33-22/h3,5-6,10-11,13-14,18,22-23H,2,4,7-9,12,15-17,19H2,1H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1
InChIKeyDYFCFNKAOGQAHN-XZOQPEGZSA-N
MW449.60 g/mol
LogP4.72
Rot. Bonds8

About N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide

N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide (PubChem CID 1055116) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
PubChem CID1055116
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NC[C@@H]2CCCO2)c1)c1ccccc1
InChIInChI=1S/C27H35N3O3/c1-2-23(20-10-5-3-6-11-20)27(32)29-21-13-14-25(30-15-7-4-8-16-30)24(18-21)26(31)28-19-22-12-9-17-33-22/h3,5-6,10-11,13-14,18,22-23H,2,4,7-9,12,15-17,19H2,1H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1
InChIKeyDYFCFNKAOGQAHN-XZOQPEGZSA-N
XLogP4.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42751052
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-[(3-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5228862
2-(4-benzylpiperidin-1-yl)-5-[[(2R)-2-chloropropanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066768
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
N-(3-methoxypropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42757207
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide (CID 1055116) is N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide is CC[C@@H](C(=O)Nc1ccc(N2CCCCC2)c(C(=O)NC[C@@H]2CCCO2)c1)c1ccccc1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide?
The InChIKey is DYFCFNKAOGQAHN-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-23(20-10-5-3-6-11-20)27(32)29-21-13-14-25(30-15-7-4-8-16-30)24(18-21)26(31)28-19-22-12-9-17-33-22/h3,5-6,10-11,13-14,18,22-23H,2,4,7-9,12,15-17,19H2,1H3,(H,28,31)(H,29,32)/t22-,23+/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide?
N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide has a molecular weight of 449.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1055116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).