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

C31H38N4O3 — CID 71521073

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H38N4O3/c1-23(25-11-7-4-8-12-25)32-22-29(36)28(21-24-9-5-3-6-10-24)33-30(37)26-13-15-27(16-14-26)31(38)35-19-17-34(2)18-20-35/h3-16,23,28-29,32,36H,17-22H2,1-2H3,(H,33,37)/t23-,28+,29-/m1/s1
InChIKeyNCNJHAHPOUUEQX-LDVROUIZSA-N
MW514.67 g/mol
LogP3.13
Rot. Bonds10

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide (PubChem CID 71521073) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide
PubChem CID71521073
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C31H38N4O3/c1-23(25-11-7-4-8-12-25)32-22-29(36)28(21-24-9-5-3-6-10-24)33-30(37)26-13-15-27(16-14-26)31(38)35-19-17-34(2)18-20-35/h3-16,23,28-29,32,36H,17-22H2,1-2H3,(H,33,37)/t23-,28+,29-/m1/s1
InChIKeyNCNJHAHPOUUEQX-LDVROUIZSA-N
XLogP3.13
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(4-methylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide (CID 71521073) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide?
The InChIKey is NCNJHAHPOUUEQX-LDVROUIZSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-23(25-11-7-4-8-12-25)32-22-29(36)28(21-24-9-5-3-6-10-24)33-30(37)26-13-15-27(16-14-26)31(38)35-19-17-34(2)18-20-35/h3-16,23,28-29,32,36H,17-22H2,1-2H3,(H,33,37)/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-(4-methylpiperazine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)benzamide has a molecular weight of 514.67 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 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-(4-methylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 71521073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).