(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide

C27H36N4O2 — CID 24900169

IUPAC(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1
InChIKeySOIIKURIVIWMKK-DQEYMECFSA-N
MW448.61 g/mol
LogP3.53
Rot. Bonds11

About (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide

(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide (PubChem CID 24900169) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
PubChem CID24900169
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1
InChIKeySOIIKURIVIWMKK-DQEYMECFSA-N
XLogP3.53
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide 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 (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide (CID 24900169) is (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
The InChIKey is SOIIKURIVIWMKK-DQEYMECFSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19(2)16-24(28-3)27(33)31(4)25(17-20-10-6-5-7-11-20)26(32)29-15-14-21-18-30-23-13-9-8-12-22(21)23/h5-13,18-19,24-25,28,30H,14-17H2,1-4H3,(H,29,32)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide?
(2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide has a molecular weight of 448.61 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide is sourced from PubChem (CID 24900169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).