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

C32H33N5O5 — CID 70685874

IUPAC(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H33N5O5/c1-2-24(33)31(39)36-27-12-11-19(16-29(27)42-14-13-20-17-34-25-9-5-3-7-22(20)25)30(38)37-28(32(40)41)15-21-18-35-26-10-6-4-8-23(21)26/h3-12,16-18,24,28,34-35H,2,13-15,33H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t24-,28-/m0/s1
InChIKeyFTZNKDKTGHYJCP-CUBQBAPOSA-N
MW567.65 g/mol
LogP4.37
Rot. Bonds12

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

(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70685874) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-aminobutanoyl]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-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID70685874
Molecular FormulaC32H33N5O5
Molecular Weight567.65 g/mol
Exact Mass567.25
IUPAC Name(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H33N5O5/c1-2-24(33)31(39)36-27-12-11-19(16-29(27)42-14-13-20-17-34-25-9-5-3-7-22(20)25)30(38)37-28(32(40)41)15-21-18-35-26-10-6-4-8-23(21)26/h3-12,16-18,24,28,34-35H,2,13-15,33H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t24-,28-/m0/s1
InChIKeyFTZNKDKTGHYJCP-CUBQBAPOSA-N
XLogP4.37
TPSA162.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-aminobutanoyl]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-aminobutanoyl]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-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70685874) is (2S)-2-[[4-[[(2S)-2-aminobutanoyl]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-aminobutanoyl]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-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[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-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FTZNKDKTGHYJCP-CUBQBAPOSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-2-24(33)31(39)36-27-12-11-19(16-29(27)42-14-13-20-17-34-25-9-5-3-7-22(20)25)30(38)37-28(32(40)41)15-21-18-35-26-10-6-4-8-23(21)26/h3-12,16-18,24,28,34-35H,2,13-15,33H2,1H3,(H,36,39)(H,37,38)(H,40,41)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 567.65 g/mol, XLogP of 4.37, 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-aminobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70685874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).