(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid

C36H31N5O5 — CID 101045784

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C36H31N5O5/c42-33(18-17-22-20-37-28-13-5-1-9-24(22)28)39-30-15-7-3-11-26(30)34(43)40-31-16-8-4-12-27(31)35(44)41-32(36(45)46)19-23-21-38-29-14-6-2-10-25(23)29/h1-16,20-21,32,37-38H,17-19H2,(H,39,42)(H,40,43)(H,41,44)(H,45,46)/t32-/m0/s1
InChIKeyMNBHRSVFARJUMO-YTTGMZPUSA-N
MW613.67 g/mol
LogP5.90
Rot. Bonds11

About (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 101045784) has the molecular formula C36H31N5O5 and a molecular weight of 613.67 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
PubChem CID101045784
Molecular FormulaC36H31N5O5
Molecular Weight613.67 g/mol
Exact Mass613.23
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C36H31N5O5/c42-33(18-17-22-20-37-28-13-5-1-9-24(22)28)39-30-15-7-3-11-26(30)34(43)40-31-16-8-4-12-27(31)35(44)41-32(36(45)46)19-23-21-38-29-14-6-2-10-25(23)29/h1-16,20-21,32,37-38H,17-19H2,(H,39,42)(H,40,43)(H,41,44)(H,45,46)/t32-/m0/s1
InChIKeyMNBHRSVFARJUMO-YTTGMZPUSA-N
XLogP5.90
TPSA156.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[3-(1H-indol-3-yl)propanoylamino]benzamide
CID 17415976
CID 88873741
CID 88873741
N-(2-acetylphenyl)-3-(1H-indol-3-yl)propanamide
CID 17403979
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
3-(1H-indol-3-yl)-N-(2-iodophenyl)propanamide
CID 7740467
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]benzamide
CID 2470313
3-phenyl-2-[[2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 11827463
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid (CID 101045784) is (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid is O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is MNBHRSVFARJUMO-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H31N5O5/c42-33(18-17-22-20-37-28-13-5-1-9-24(22)28)39-30-15-7-3-11-26(30)34(43)40-31-16-8-4-12-27(31)35(44)41-32(36(45)46)19-23-21-38-29-14-6-2-10-25(23)29/h1-16,20-21,32,37-38H,17-19H2,(H,39,42)(H,40,43)(H,41,44)(H,45,46)/t32-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 613.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[[2-[3-(1H-indol-3-yl)propanoylamino]benzoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 101045784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).