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

C38H37N5O6 — CID 57404299

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C38H37N5O6/c1-48-27-13-10-23(11-14-27)18-30(39)37(45)42-33-15-12-24(20-35(33)49-17-16-25-21-40-31-8-4-2-6-28(25)31)36(44)43-34(38(46)47)19-26-22-41-32-9-5-3-7-29(26)32/h2-15,20-22,30,34,40-41H,16-19,39H2,1H3,(H,42,45)(H,43,44)(H,46,47)/t30-,34-/m0/s1
InChIKeyNFJRIGBVHKQYKI-NHZFLZHXSA-N
MW659.74 g/mol
LogP5.21
Rot. Bonds14

About (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 57404299) has the molecular formula C38H37N5O6 and a molecular weight of 659.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID57404299
Molecular FormulaC38H37N5O6
Molecular Weight659.74 g/mol
Exact Mass659.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C38H37N5O6/c1-48-27-13-10-23(11-14-27)18-30(39)37(45)42-33-15-12-24(20-35(33)49-17-16-25-21-40-31-8-4-2-6-28(25)31)36(44)43-34(38(46)47)19-26-22-41-32-9-5-3-7-29(26)32/h2-15,20-22,30,34,40-41H,16-19,39H2,1H3,(H,42,45)(H,43,44)(H,46,47)/t30-,34-/m0/s1
InChIKeyNFJRIGBVHKQYKI-NHZFLZHXSA-N
XLogP5.21
TPSA171.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 57404299) is (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(C[C@H](N)C(=O)Nc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NFJRIGBVHKQYKI-NHZFLZHXSA-N. The full InChI is InChI=1S/C38H37N5O6/c1-48-27-13-10-23(11-14-27)18-30(39)37(45)42-33-15-12-24(20-35(33)49-17-16-25-21-40-31-8-4-2-6-28(25)31)36(44)43-34(38(46)47)19-26-22-41-32-9-5-3-7-29(26)32/h2-15,20-22,30,34,40-41H,16-19,39H2,1H3,(H,42,45)(H,43,44)(H,46,47)/t30-,34-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(4-methoxyphenyl)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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 659.74 g/mol, XLogP of 5.21, 14 rotatable bonds, 6 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-methoxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 57404299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).