N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide

C39H39N3O3 — CID 101387326

IUPACN-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H39N3O3/c1-39(2,3)32-23-21-27(22-24-32)26-40-38(45)35(29-14-6-4-7-15-29)42-37(44)34(41-36(43)30-16-8-5-9-17-30)25-31-19-12-18-28-13-10-11-20-33(28)31/h4-24,34-35H,25-26H2,1-3H3,(H,40,45)(H,41,43)(H,42,44)/t34-,35-/m0/s1
InChIKeyRUBVCDHMBWCZDE-PXLJZGITSA-N
MW597.76 g/mol
LogP6.65
Rot. Bonds10

About N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide (PubChem CID 101387326) has the molecular formula C39H39N3O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide
PubChem CID101387326
Molecular FormulaC39H39N3O3
Molecular Weight597.76 g/mol
Exact Mass597.30
IUPAC NameN-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide
SMILESCC(C)(C)c1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H39N3O3/c1-39(2,3)32-23-21-27(22-24-32)26-40-38(45)35(29-14-6-4-7-15-29)42-37(44)34(41-36(43)30-16-8-5-9-17-30)25-31-19-12-18-28-13-10-11-20-33(28)31/h4-24,34-35H,25-26H2,1-3H3,(H,40,45)(H,41,43)(H,42,44)/t34-,35-/m0/s1
InChIKeyRUBVCDHMBWCZDE-PXLJZGITSA-N
XLogP6.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[2-oxo-1-phenyl-2-[[4-(phenylmethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 60553571
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
N-[2-oxo-1-phenyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 55502593
(2S)-N-[(4-tert-butylphenyl)methyl]-3-(4-hydroxyphenyl)-2-phenylpropanamide
CID 7381172
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
N-[(1S)-2-(furan-3-ylmethylamino)-2-oxo-1-phenylethyl]benzamide
CID 94062874
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
N-[(4-tert-butylphenyl)methyl]-2-naphthalen-2-ylacetamide
CID 68703244
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide (CID 101387326) is N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide is CC(C)(C)c1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide?
The InChIKey is RUBVCDHMBWCZDE-PXLJZGITSA-N. The full InChI is InChI=1S/C39H39N3O3/c1-39(2,3)32-23-21-27(22-24-32)26-40-38(45)35(29-14-6-4-7-15-29)42-37(44)34(41-36(43)30-16-8-5-9-17-30)25-31-19-12-18-28-13-10-11-20-33(28)31/h4-24,34-35H,25-26H2,1-3H3,(H,40,45)(H,41,43)(H,42,44)/t34-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide has a molecular weight of 597.76 g/mol, XLogP of 6.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-2-[(4-tert-butylphenyl)methylamino]-2-oxo-1-phenylethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 101387326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).