N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide

C32H40N4O4 — CID 129047958

IUPACN-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
SMILESCC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(O)NCCNC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H40N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27,31,34,40H,17-20,22H2,1-3H3,(H,33,39)(H,35,37)(H,36,38)/t27-,31?/m0/s1
InChIKeyGUBQTFNZMQJZQA-LMUZMDBKSA-N
MW544.70 g/mol
LogP3.41
Rot. Bonds13

About N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide

N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide (PubChem CID 129047958) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
PubChem CID129047958
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC NameN-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
SMILESCC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(O)NCCNC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C32H40N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27,31,34,40H,17-20,22H2,1-3H3,(H,33,39)(H,35,37)(H,36,38)/t27-,31?/m0/s1
InChIKeyGUBQTFNZMQJZQA-LMUZMDBKSA-N
XLogP3.41
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 129048005
N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
CID 158301383
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
CID 158606646
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
CID 160669854
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 134800698

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide?
The IUPAC name of N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide (CID 129047958) is N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide.
What is the SMILES notation for N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide?
The canonical SMILES for N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide is CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(O)NCCNC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide?
The InChIKey is GUBQTFNZMQJZQA-LMUZMDBKSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27,31,34,40H,17-20,22H2,1-3H3,(H,33,39)(H,35,37)(H,36,38)/t27-,31?/m0/s1.
What are the key properties of N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide?
N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide has a molecular weight of 544.70 g/mol, XLogP of 3.41, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide is sourced from PubChem (CID 129047958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).