(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide

C26H33N5O3 — CID 127053364

IUPAC(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C
InChIInChI=1S/C26H33N5O3/c1-16(2)12-17(14-24(32)30-22-11-7-5-9-20(22)27)25(33)31-23(26(34)28-3)13-18-15-29-21-10-6-4-8-19(18)21/h4-11,15-17,23,29H,12-14,27H2,1-3H3,(H,28,34)(H,30,32)(H,31,33)/t17-,23+/m1/s1
InChIKeyNAWGHIRDAOVKEY-HXOBKFHXSA-N
MW463.58 g/mol
LogP3.21
Rot. Bonds10

About (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide

(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide (PubChem CID 127053364) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
PubChem CID127053364
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C
InChIInChI=1S/C26H33N5O3/c1-16(2)12-17(14-24(32)30-22-11-7-5-9-20(22)27)25(33)31-23(26(34)28-3)13-18-15-29-21-10-6-4-8-19(18)21/h4-11,15-17,23,29H,12-14,27H2,1-3H3,(H,28,34)(H,30,32)(H,31,33)/t17-,23+/m1/s1
InChIKeyNAWGHIRDAOVKEY-HXOBKFHXSA-N
XLogP3.21
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide (CID 127053364) is (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C.
What is the InChIKey of (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
The InChIKey is NAWGHIRDAOVKEY-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-16(2)12-17(14-24(32)30-22-11-7-5-9-20(22)27)25(33)31-23(26(34)28-3)13-18-15-29-21-10-6-4-8-19(18)21/h4-11,15-17,23,29H,12-14,27H2,1-3H3,(H,28,34)(H,30,32)(H,31,33)/t17-,23+/m1/s1.
What are the key properties of (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide?
(2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide has a molecular weight of 463.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-(2-aminophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 127053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).