N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide

C31H37N3O3 — CID 71520964

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H37N3O3/c1-23(25-13-7-3-8-14-25)32-22-29(35)28(21-24-11-5-2-6-12-24)33-30(36)26-15-17-27(18-16-26)31(37)34-19-9-4-10-20-34/h2-3,5-8,11-18,23,28-29,32,35H,4,9-10,19-22H2,1H3,(H,33,36)/t23-,28+,29-/m1/s1
InChIKeyRPKNQEZPCBDDPM-LDVROUIZSA-N
MW499.66 g/mol
LogP4.37
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide (PubChem CID 71520964) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
PubChem CID71520964
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C31H37N3O3/c1-23(25-13-7-3-8-14-25)32-22-29(35)28(21-24-11-5-2-6-12-24)33-30(36)26-15-17-27(18-16-26)31(37)34-19-9-4-10-20-34/h2-3,5-8,11-18,23,28-29,32,35H,4,9-10,19-22H2,1H3,(H,33,36)/t23-,28+,29-/m1/s1
InChIKeyRPKNQEZPCBDDPM-LDVROUIZSA-N
XLogP4.37
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide (CID 71520964) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide?
The InChIKey is RPKNQEZPCBDDPM-LDVROUIZSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-23(25-13-7-3-8-14-25)32-22-29(35)28(21-24-11-5-2-6-12-24)33-30(36)26-15-17-27(18-16-26)31(37)34-19-9-4-10-20-34/h2-3,5-8,11-18,23,28-29,32,35H,4,9-10,19-22H2,1H3,(H,33,36)/t23-,28+,29-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide has a molecular weight of 499.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide is sourced from PubChem (CID 71520964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).