(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

C35H34N4O5 — CID 56683803

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C35H34N4O5/c36-28(19-26-21-37-29-14-8-7-13-27(26)29)34(41)38-30-18-16-25(20-32(30)44-22-24-11-5-2-6-12-24)33(40)39-31(35(42)43)17-15-23-9-3-1-4-10-23/h1-14,16,18,20-21,28,31,37H,15,17,19,22,36H2,(H,38,41)(H,39,40)(H,42,43)/t28-,31-/m0/s1
InChIKeyWQPRMHIOJPNAMZ-IZEXYCQBSA-N
MW590.68 g/mol
LogP5.07
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56683803) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
PubChem CID56683803
Molecular FormulaC35H34N4O5
Molecular Weight590.68 g/mol
Exact Mass590.25
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C35H34N4O5/c36-28(19-26-21-37-29-14-8-7-13-27(26)29)34(41)38-30-18-16-25(20-32(30)44-22-24-11-5-2-6-12-24)33(40)39-31(35(42)43)17-15-23-9-3-1-4-10-23/h1-14,16,18,20-21,28,31,37H,15,17,19,22,36H2,(H,38,41)(H,39,40)(H,42,43)/t28-,31-/m0/s1
InChIKeyWQPRMHIOJPNAMZ-IZEXYCQBSA-N
XLogP5.07
TPSA146.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (CID 56683803) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is WQPRMHIOJPNAMZ-IZEXYCQBSA-N. The full InChI is InChI=1S/C35H34N4O5/c36-28(19-26-21-37-29-14-8-7-13-27(26)29)34(41)38-30-18-16-25(20-32(30)44-22-24-11-5-2-6-12-24)33(40)39-31(35(42)43)17-15-23-9-3-1-4-10-23/h1-14,16,18,20-21,28,31,37H,15,17,19,22,36H2,(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-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 590.68 g/mol, XLogP of 5.07, 13 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-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56683803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).