(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

C37H35N3O5 — CID 56680472

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C37H35N3O5/c38-31(22-27-15-17-28-13-7-8-14-29(28)21-27)36(42)39-32-20-18-30(23-34(32)45-24-26-11-5-2-6-12-26)35(41)40-33(37(43)44)19-16-25-9-3-1-4-10-25/h1-15,17-18,20-21,23,31,33H,16,19,22,24,38H2,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1
InChIKeyDEWQIHYPVWUMFG-WEZIJMHWSA-N
MW601.70 g/mol
LogP5.74
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56680472) has the molecular formula C37H35N3O5 and a molecular weight of 601.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
PubChem CID56680472
Molecular FormulaC37H35N3O5
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C37H35N3O5/c38-31(22-27-15-17-28-13-7-8-14-29(28)21-27)36(42)39-32-20-18-30(23-34(32)45-24-26-11-5-2-6-12-26)35(41)40-33(37(43)44)19-16-25-9-3-1-4-10-25/h1-15,17-18,20-21,23,31,33H,16,19,22,24,38H2,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1
InChIKeyDEWQIHYPVWUMFG-WEZIJMHWSA-N
XLogP5.74
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (CID 56680472) is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1ccc2ccccc2c1)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-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is DEWQIHYPVWUMFG-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H35N3O5/c38-31(22-27-15-17-28-13-7-8-14-29(28)21-27)36(42)39-32-20-18-30(23-34(32)45-24-26-11-5-2-6-12-26)35(41)40-33(37(43)44)19-16-25-9-3-1-4-10-25/h1-15,17-18,20-21,23,31,33H,16,19,22,24,38H2,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 601.70 g/mol, XLogP of 5.74, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56680472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).