(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

C39H54N4O3 — CID 15487540

IUPAC(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H54N4O3/c1-30(2)20-21-41(5)37(26-31(3)4)38(44)40-36(27-32-16-18-35(19-17-32)46-29-34-14-10-7-11-15-34)39(45)43-24-22-42(23-25-43)28-33-12-8-6-9-13-33/h6-19,30-31,36-37H,20-29H2,1-5H3,(H,40,44)/t36-,37-/m0/s1
InChIKeyLTWFJGXDTKTBLB-BCRBLDSWSA-N
MW626.89 g/mol
LogP6.03
Rot. Bonds16

About (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide

(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (PubChem CID 15487540) has the molecular formula C39H54N4O3 and a molecular weight of 626.89 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
PubChem CID15487540
Molecular FormulaC39H54N4O3
Molecular Weight626.89 g/mol
Exact Mass626.42
IUPAC Name(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C39H54N4O3/c1-30(2)20-21-41(5)37(26-31(3)4)38(44)40-36(27-32-16-18-35(19-17-32)46-29-34-14-10-7-11-15-34)39(45)43-24-22-42(23-25-43)28-33-12-8-6-9-13-33/h6-19,30-31,36-37H,20-29H2,1-5H3,(H,40,44)/t36-,37-/m0/s1
InChIKeyLTWFJGXDTKTBLB-BCRBLDSWSA-N
XLogP6.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (CID 15487540) is (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The InChIKey is LTWFJGXDTKTBLB-BCRBLDSWSA-N. The full InChI is InChI=1S/C39H54N4O3/c1-30(2)20-21-41(5)37(26-31(3)4)38(44)40-36(27-32-16-18-35(19-17-32)46-29-34-14-10-7-11-15-34)39(45)43-24-22-42(23-25-43)28-33-12-8-6-9-13-33/h6-19,30-31,36-37H,20-29H2,1-5H3,(H,40,44)/t36-,37-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
(2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide has a molecular weight of 626.89 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is sourced from PubChem (CID 15487540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).