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

C33H50N4O3 — CID 15487542

IUPAC(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H50N4O3/c1-25(2)16-17-36(6)31(22-26(3)4)32(38)34-30(33(39)37-20-18-35(5)19-21-37)23-27-12-14-29(15-13-27)40-24-28-10-8-7-9-11-28/h7-15,25-26,30-31H,16-24H2,1-6H3,(H,34,38)/t30-,31-/m0/s1
InChIKeyKRDFQZRYJYVLNB-CONSDPRKSA-N
MW550.79 g/mol
LogP4.46
Rot. Bonds14

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

(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (PubChem CID 15487542) has the molecular formula C33H50N4O3 and a molecular weight of 550.79 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
PubChem CID15487542
Molecular FormulaC33H50N4O3
Molecular Weight550.79 g/mol
Exact Mass550.39
IUPAC Name(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
SMILESCC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H50N4O3/c1-25(2)16-17-36(6)31(22-26(3)4)32(38)34-30(33(39)37-20-18-35(5)19-21-37)23-27-12-14-29(15-13-27)40-24-28-10-8-7-9-11-28/h7-15,25-26,30-31H,16-24H2,1-6H3,(H,34,38)/t30-,31-/m0/s1
InChIKeyKRDFQZRYJYVLNB-CONSDPRKSA-N
XLogP4.46
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide (CID 15487542) is (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?
The InChIKey is KRDFQZRYJYVLNB-CONSDPRKSA-N. The full InChI is InChI=1S/C33H50N4O3/c1-25(2)16-17-36(6)31(22-26(3)4)32(38)34-30(33(39)37-20-18-35(5)19-21-37)23-27-12-14-29(15-13-27)40-24-28-10-8-7-9-11-28/h7-15,25-26,30-31H,16-24H2,1-6H3,(H,34,38)/t30-,31-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide?
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide has a molecular weight of 550.79 g/mol, XLogP of 4.46, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide is sourced from PubChem (CID 15487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).