(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

C35H36N4O5 — CID 56683795

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H36N4O5/c1-21(2)20-44-32-18-25(33(40)39-31(35(42)43)16-22-11-12-23-7-3-4-8-24(23)15-22)13-14-30(32)38-34(41)28(36)17-26-19-37-29-10-6-5-9-27(26)29/h3-15,18-19,21,28,31,37H,16-17,20,36H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t28-,31-/m0/s1
InChIKeyVNNYJWMPAZVZLH-IZEXYCQBSA-N
MW592.70 g/mol
LogP5.29
Rot. Bonds12

About (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 56683795) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID56683795
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C35H36N4O5/c1-21(2)20-44-32-18-25(33(40)39-31(35(42)43)16-22-11-12-23-7-3-4-8-24(23)15-22)13-14-30(32)38-34(41)28(36)17-26-19-37-29-10-6-5-9-27(26)29/h3-15,18-19,21,28,31,37H,16-17,20,36H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t28-,31-/m0/s1
InChIKeyVNNYJWMPAZVZLH-IZEXYCQBSA-N
XLogP5.29
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 56683795) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is VNNYJWMPAZVZLH-IZEXYCQBSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-21(2)20-44-32-18-25(33(40)39-31(35(42)43)16-22-11-12-23-7-3-4-8-24(23)15-22)13-14-30(32)38-34(41)28(36)17-26-19-37-29-10-6-5-9-27(26)29/h3-15,18-19,21,28,31,37H,16-17,20,36H2,1-2H3,(H,38,41)(H,39,40)(H,42,43)/t28-,31-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 592.70 g/mol, XLogP of 5.29, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 56683795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).