(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

C30H31N5O5 — CID 56673827

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C30H31N5O5/c31-24(16-23-17-32-19-33-23)29(37)34-25-14-12-22(15-27(25)40-18-21-9-5-2-6-10-21)28(36)35-26(30(38)39)13-11-20-7-3-1-4-8-20/h1-10,12,14-15,17,19,24,26H,11,13,16,18,31H2,(H,32,33)(H,34,37)(H,35,36)(H,38,39)/t24-,26-/m0/s1
InChIKeyGFORVGYVHVFCPB-AHWVRZQESA-N
MW541.61 g/mol
LogP3.31
Rot. Bonds13

About (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56673827) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
PubChem CID56673827
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C30H31N5O5/c31-24(16-23-17-32-19-33-23)29(37)34-25-14-12-22(15-27(25)40-18-21-9-5-2-6-10-21)28(36)35-26(30(38)39)13-11-20-7-3-1-4-8-20/h1-10,12,14-15,17,19,24,26H,11,13,16,18,31H2,(H,32,33)(H,34,37)(H,35,36)(H,38,39)/t24-,26-/m0/s1
InChIKeyGFORVGYVHVFCPB-AHWVRZQESA-N
XLogP3.31
TPSA159.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (CID 56673827) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1cnc[nH]1)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-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is GFORVGYVHVFCPB-AHWVRZQESA-N. The full InChI is InChI=1S/C30H31N5O5/c31-24(16-23-17-32-19-33-23)29(37)34-25-14-12-22(15-27(25)40-18-21-9-5-2-6-10-21)28(36)35-26(30(38)39)13-11-20-7-3-1-4-8-20/h1-10,12,14-15,17,19,24,26H,11,13,16,18,31H2,(H,32,33)(H,34,37)(H,35,36)(H,38,39)/t24-,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 541.61 g/mol, XLogP of 3.31, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56673827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).