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

C30H38N4O2 — CID 71521075

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H38N4O2/c1-23(25-11-7-4-8-12-25)31-22-29(35)28(21-24-9-5-3-6-10-24)32-30(36)26-13-15-27(16-14-26)34-19-17-33(2)18-20-34/h3-16,23,28-29,31,35H,17-22H2,1-2H3,(H,32,36)/t23-,28+,29-/m1/s1
InChIKeyDHKXCYWHGBOKQY-LDVROUIZSA-N
MW486.66 g/mol
LogP3.49
Rot. Bonds10

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 71521075) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID71521075
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H38N4O2/c1-23(25-11-7-4-8-12-25)31-22-29(35)28(21-24-9-5-3-6-10-24)32-30(36)26-13-15-27(16-14-26)34-19-17-33(2)18-20-34/h3-16,23,28-29,31,35H,17-22H2,1-2H3,(H,32,36)/t23-,28+,29-/m1/s1
InChIKeyDHKXCYWHGBOKQY-LDVROUIZSA-N
XLogP3.49
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.49
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-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 71521075) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(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-methylpiperazin-1-yl)benzamide?
The InChIKey is DHKXCYWHGBOKQY-LDVROUIZSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-23(25-11-7-4-8-12-25)31-22-29(35)28(21-24-9-5-3-6-10-24)32-30(36)26-13-15-27(16-14-26)34-19-17-33(2)18-20-34/h3-16,23,28-29,31,35H,17-22H2,1-2H3,(H,32,36)/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-(4-methylpiperazin-1-yl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 486.66 g/mol, XLogP of 3.49, 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-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 71521075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).