(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

C34H33N3O3 — CID 93120158

IUPAC(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C34H33N3O3/c1-25(17-18-26-11-5-2-6-12-26)35-34(38)22-30(28-15-9-4-10-16-28)32-24-36(23-27-13-7-3-8-14-27)33-20-19-29(37(39)40)21-31(32)33/h2-16,19-21,24-25,30H,17-18,22-23H2,1H3,(H,35,38)/t25-,30+/m1/s1
InChIKeyLCUIMOACHFXQOV-RNAHPLFWSA-N
MW531.66 g/mol
LogP7.26
Rot. Bonds11

About (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (PubChem CID 93120158) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
PubChem CID93120158
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Name(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C34H33N3O3/c1-25(17-18-26-11-5-2-6-12-26)35-34(38)22-30(28-15-9-4-10-16-28)32-24-36(23-27-13-7-3-8-14-27)33-20-19-29(37(39)40)21-31(32)33/h2-16,19-21,24-25,30H,17-18,22-23H2,1H3,(H,35,38)/t25-,30+/m1/s1
InChIKeyLCUIMOACHFXQOV-RNAHPLFWSA-N
XLogP7.26
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(2-phenylethyl)propanamide
CID 93120202
3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)-N-(3-methylbutyl)propanamide
CID 42801425
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-N-cyclohexyl-3-phenylpropanamide
CID 93120122
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-propylpropanamide
CID 93120205
(3S)-N-benzyl-3-(1-benzyl-5-nitroindol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93120246
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 93120180
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 42801417
3-(1-benzyl-5-nitroindol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 42801412
3-(1-benzyl-5-nitroindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801418

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The IUPAC name of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide (CID 93120158) is (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The canonical SMILES for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is C[C@H](CCc1ccccc1)NC(=O)C[C@@H](c1ccccc1)c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
The InChIKey is LCUIMOACHFXQOV-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-25(17-18-26-11-5-2-6-12-26)35-34(38)22-30(28-15-9-4-10-16-28)32-24-36(23-27-13-7-3-8-14-27)33-20-19-29(37(39)40)21-31(32)33/h2-16,19-21,24-25,30H,17-18,22-23H2,1H3,(H,35,38)/t25-,30+/m1/s1.
What are the key properties of (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide?
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide has a molecular weight of 531.66 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 93120158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).