(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

C31H32N4O5 — CID 90663960

IUPAC(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H32N4O5/c1-20(34-29(36)16-22-11-12-27-28(15-22)40-19-39-27)30(37)35-26(17-23-18-33-25-10-6-5-9-24(23)25)31(38)32-14-13-21-7-3-2-4-8-21/h2-12,15,18,20,26,33H,13-14,16-17,19H2,1H3,(H,32,38)(H,34,36)(H,35,37)/t20-,26-/m0/s1
InChIKeyBAJZSMOBTNDNNM-FNZWTVRRSA-N
MW540.62 g/mol
LogP3.03
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide (PubChem CID 90663960) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
PubChem CID90663960
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H32N4O5/c1-20(34-29(36)16-22-11-12-27-28(15-22)40-19-39-27)30(37)35-26(17-23-18-33-25-10-6-5-9-24(23)25)31(38)32-14-13-21-7-3-2-4-8-21/h2-12,15,18,20,26,33H,13-14,16-17,19H2,1H3,(H,32,38)(H,34,36)(H,35,37)/t20-,26-/m0/s1
InChIKeyBAJZSMOBTNDNNM-FNZWTVRRSA-N
XLogP3.03
TPSA121.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide 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)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide (CID 90663960) is (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide is C[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is BAJZSMOBTNDNNM-FNZWTVRRSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-20(34-29(36)16-22-11-12-27-28(15-22)40-19-39-27)30(37)35-26(17-23-18-33-25-10-6-5-9-24(23)25)31(38)32-14-13-21-7-3-2-4-8-21/h2-12,15,18,20,26,33H,13-14,16-17,19H2,1H3,(H,32,38)(H,34,36)(H,35,37)/t20-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
(2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 540.62 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 90663960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).