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

C37H35N5O6 — CID 70692184

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H35N5O6/c38-29(17-22-9-12-26(43)13-10-22)36(45)41-32-14-11-23(19-34(32)48-16-15-24-20-39-30-7-3-1-5-27(24)30)35(44)42-33(37(46)47)18-25-21-40-31-8-4-2-6-28(25)31/h1-14,19-21,29,33,39-40,43H,15-18,38H2,(H,41,45)(H,42,44)(H,46,47)/t29-,33-/m0/s1
InChIKeyDXNVBHZAEVLTMD-ZQAZVOLISA-N
MW645.72 g/mol
LogP4.91
Rot. Bonds13

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

(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70692184) has the molecular formula C37H35N5O6 and a molecular weight of 645.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70692184
Molecular FormulaC37H35N5O6
Molecular Weight645.72 g/mol
Exact Mass645.26
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C37H35N5O6/c38-29(17-22-9-12-26(43)13-10-22)36(45)41-32-14-11-23(19-34(32)48-16-15-24-20-39-30-7-3-1-5-27(24)30)35(44)42-33(37(46)47)18-25-21-40-31-8-4-2-6-28(25)31/h1-14,19-21,29,33,39-40,43H,15-18,38H2,(H,41,45)(H,42,44)(H,46,47)/t29-,33-/m0/s1
InChIKeyDXNVBHZAEVLTMD-ZQAZVOLISA-N
XLogP4.91
TPSA182.56 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 54.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70692184) is (2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]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-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1ccc(O)cc1)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-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DXNVBHZAEVLTMD-ZQAZVOLISA-N. The full InChI is InChI=1S/C37H35N5O6/c38-29(17-22-9-12-26(43)13-10-22)36(45)41-32-14-11-23(19-34(32)48-16-15-24-20-39-30-7-3-1-5-27(24)30)35(44)42-33(37(46)47)18-25-21-40-31-8-4-2-6-28(25)31/h1-14,19-21,29,33,39-40,43H,15-18,38H2,(H,41,45)(H,42,44)(H,46,47)/t29-,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 645.72 g/mol, XLogP of 4.91, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70692184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).