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

C32H49N3O5 — CID 70070353

IUPAC(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-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)NC(C)(CO)CO
InChIInChI=1S/C32H49N3O5/c1-23(2)16-17-35(6)29(18-24(3)4)31(39)33-28(30(38)34-32(5,21-36)22-37)19-25-12-14-27(15-13-25)40-20-26-10-8-7-9-11-26/h7-15,23-24,28-29,36-37H,16-22H2,1-6H3,(H,33,39)(H,34,38)/t28-,29-/m0/s1
InChIKeyLYHCIASOWVJTFU-VMPREFPWSA-N
MW555.76 g/mol
LogP3.55
Rot. Bonds17

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

(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (PubChem CID 70070353) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
PubChem CID70070353
Molecular FormulaC32H49N3O5
Molecular Weight555.76 g/mol
Exact Mass555.37
IUPAC Name(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-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)NC(C)(CO)CO
InChIInChI=1S/C32H49N3O5/c1-23(2)16-17-35(6)29(18-24(3)4)31(39)33-28(30(38)34-32(5,21-36)22-37)19-25-12-14-27(15-13-25)40-20-26-10-8-7-9-11-26/h7-15,23-24,28-29,36-37H,16-22H2,1-6H3,(H,33,39)(H,34,38)/t28-,29-/m0/s1
InChIKeyLYHCIASOWVJTFU-VMPREFPWSA-N
XLogP3.55
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70298125
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 54176837
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 57090919
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10289838
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide (CID 70070353) is (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-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)NC(C)(CO)CO.
What is the InChIKey of (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
The InChIKey is LYHCIASOWVJTFU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-23(2)16-17-35(6)29(18-24(3)4)31(39)33-28(30(38)34-32(5,21-36)22-37)19-25-12-14-27(15-13-25)40-20-26-10-8-7-9-11-26/h7-15,23-24,28-29,36-37H,16-22H2,1-6H3,(H,33,39)(H,34,38)/t28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide?
(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide has a molecular weight of 555.76 g/mol, XLogP of 3.55, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide is sourced from PubChem (CID 70070353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).