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

C33H35N5O5 — CID 70683722

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H35N5O5/c1-19(2)30(34)32(40)37-27-12-11-20(16-29(27)43-14-13-21-17-35-25-9-5-3-7-23(21)25)31(39)38-28(33(41)42)15-22-18-36-26-10-6-4-8-24(22)26/h3-12,16-19,28,30,35-36H,13-15,34H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)/t28-,30-/m0/s1
InChIKeyNUXUQXBFGQPERJ-JDXGNMNLSA-N
MW581.67 g/mol
LogP4.62
Rot. Bonds12

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

(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70683722) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]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-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70683722
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H35N5O5/c1-19(2)30(34)32(40)37-27-12-11-20(16-29(27)43-14-13-21-17-35-25-9-5-3-7-23(21)25)31(39)38-28(33(41)42)15-22-18-36-26-10-6-4-8-24(22)26/h3-12,16-19,28,30,35-36H,13-15,34H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)/t28-,30-/m0/s1
InChIKeyNUXUQXBFGQPERJ-JDXGNMNLSA-N
XLogP4.62
TPSA162.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]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-methylbutanoyl]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-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70683722) is (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]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-methylbutanoyl]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-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)[C@H](N)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-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NUXUQXBFGQPERJ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-19(2)30(34)32(40)37-27-12-11-20(16-29(27)43-14-13-21-17-35-25-9-5-3-7-23(21)25)31(39)38-28(33(41)42)15-22-18-36-26-10-6-4-8-24(22)26/h3-12,16-19,28,30,35-36H,13-15,34H2,1-2H3,(H,37,40)(H,38,39)(H,41,42)/t28-,30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.62, 12 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-methylbutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70683722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).