(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C37H35N5O5 — CID 70692183

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H35N5O5/c38-29(18-23-8-2-1-3-9-23)36(44)41-32-15-14-24(20-34(32)47-17-16-25-21-39-30-12-6-4-10-27(25)30)35(43)42-33(37(45)46)19-26-22-40-31-13-7-5-11-28(26)31/h1-15,20-22,29,33,39-40H,16-19,38H2,(H,41,44)(H,42,43)(H,45,46)/t29-,33-/m0/s1
InChIKeyXXPYGCLQTMFKKM-ZQAZVOLISA-N
MW629.72 g/mol
LogP5.20
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70692183) has the molecular formula C37H35N5O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70692183
Molecular FormulaC37H35N5O5
Molecular Weight629.72 g/mol
Exact Mass629.26
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H35N5O5/c38-29(18-23-8-2-1-3-9-23)36(44)41-32-15-14-24(20-34(32)47-17-16-25-21-39-30-12-6-4-10-27(25)30)35(43)42-33(37(45)46)19-26-22-40-31-13-7-5-11-28(26)31/h1-15,20-22,29,33,39-40H,16-19,38H2,(H,41,44)(H,42,43)(H,45,46)/t29-,33-/m0/s1
InChIKeyXXPYGCLQTMFKKM-ZQAZVOLISA-N
XLogP5.20
TPSA162.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70692183) is (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XXPYGCLQTMFKKM-ZQAZVOLISA-N. The full InChI is InChI=1S/C37H35N5O5/c38-29(18-23-8-2-1-3-9-23)36(44)41-32-15-14-24(20-34(32)47-17-16-25-21-39-30-12-6-4-10-27(25)30)35(43)42-33(37(45)46)19-26-22-40-31-13-7-5-11-28(26)31/h1-15,20-22,29,33,39-40H,16-19,38H2,(H,41,44)(H,42,43)(H,45,46)/t29-,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 629.72 g/mol, XLogP of 5.20, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70692183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).