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

C27H34N4O4 — CID 10552661

IUPAC(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C
InChIInChI=1S/C27H34N4O4/c1-18(2)13-20(15-25(32)31-35-17-19-9-5-4-6-10-19)26(33)30-24(27(34)28-3)14-21-16-29-23-12-8-7-11-22(21)23/h4-12,16,18,20,24,29H,13-15,17H2,1-3H3,(H,28,34)(H,30,33)(H,31,32)/t20-,24+/m1/s1
InChIKeyIVFPKTAJBISJDW-YKSBVNFPSA-N
MW478.59 g/mol
LogP3.24
Rot. Bonds12

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

(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (PubChem CID 10552661) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
PubChem CID10552661
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C
InChIInChI=1S/C27H34N4O4/c1-18(2)13-20(15-25(32)31-35-17-19-9-5-4-6-10-19)26(33)30-24(27(34)28-3)14-21-16-29-23-12-8-7-11-22(21)23/h4-12,16,18,20,24,29H,13-15,17H2,1-3H3,(H,28,34)(H,30,33)(H,31,32)/t20-,24+/m1/s1
InChIKeyIVFPKTAJBISJDW-YKSBVNFPSA-N
XLogP3.24
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide 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-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The IUPAC name of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide (CID 10552661) is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The canonical SMILES for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C.
What is the InChIKey of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
The InChIKey is IVFPKTAJBISJDW-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)13-20(15-25(32)31-35-17-19-9-5-4-6-10-19)26(33)30-24(27(34)28-3)14-21-16-29-23-12-8-7-11-22(21)23/h4-12,16,18,20,24,29H,13-15,17H2,1-3H3,(H,28,34)(H,30,33)(H,31,32)/t20-,24+/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide?
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide has a molecular weight of 478.59 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide is sourced from PubChem (CID 10552661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).