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

C32H32N6O6 — CID 57404300

IUPAC(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H32N6O6/c33-23(15-29(34)39)31(41)37-26-10-9-18(14-28(26)44-12-11-19-16-35-24-7-3-1-5-21(19)24)30(40)38-27(32(42)43)13-20-17-36-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,35-36H,11-13,15,33H2,(H2,34,39)(H,37,41)(H,38,40)(H,42,43)/t23-,27-/m0/s1
InChIKeyJOWATCWBXUSYFN-HOFKKMOUSA-N
MW596.64 g/mol
LogP2.84
Rot. Bonds13

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

(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 57404300) has the molecular formula C32H32N6O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID57404300
Molecular FormulaC32H32N6O6
Molecular Weight596.64 g/mol
Exact Mass596.24
IUPAC Name(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)C[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H32N6O6/c33-23(15-29(34)39)31(41)37-26-10-9-18(14-28(26)44-12-11-19-16-35-24-7-3-1-5-21(19)24)30(40)38-27(32(42)43)13-20-17-36-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,35-36H,11-13,15,33H2,(H2,34,39)(H,37,41)(H,38,40)(H,42,43)/t23-,27-/m0/s1
InChIKeyJOWATCWBXUSYFN-HOFKKMOUSA-N
XLogP2.84
TPSA205.42 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 52.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 57404300) is (2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]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)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)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)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JOWATCWBXUSYFN-HOFKKMOUSA-N. The full InChI is InChI=1S/C32H32N6O6/c33-23(15-29(34)39)31(41)37-26-10-9-18(14-28(26)44-12-11-19-16-35-24-7-3-1-5-21(19)24)30(40)38-27(32(42)43)13-20-17-36-25-8-4-2-6-22(20)25/h1-10,14,16-17,23,27,35-36H,11-13,15,33H2,(H2,34,39)(H,37,41)(H,38,40)(H,42,43)/t23-,27-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 596.64 g/mol, XLogP of 2.84, 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)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 57404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).