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

C30H30ClN5O5 — CID 56659940

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H30ClN5O5/c31-22-10-6-20(7-11-22)17-41-27-14-21(9-13-25(27)35-29(38)24(32)15-23-16-33-18-34-23)28(37)36-26(30(39)40)12-8-19-4-2-1-3-5-19/h1-7,9-11,13-14,16,18,24,26H,8,12,15,17,32H2,(H,33,34)(H,35,38)(H,36,37)(H,39,40)/t24-,26-/m0/s1
InChIKeyPBBDHOVVSPAWES-AHWVRZQESA-N
MW576.05 g/mol
LogP3.97
Rot. Bonds13

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

(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56659940) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID56659940
Molecular FormulaC30H30ClN5O5
Molecular Weight576.05 g/mol
Exact Mass575.19
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C30H30ClN5O5/c31-22-10-6-20(7-11-22)17-41-27-14-21(9-13-25(27)35-29(38)24(32)15-23-16-33-18-34-23)28(37)36-26(30(39)40)12-8-19-4-2-1-3-5-19/h1-7,9-11,13-14,16,18,24,26H,8,12,15,17,32H2,(H,33,34)(H,35,38)(H,36,37)(H,39,40)/t24-,26-/m0/s1
InChIKeyPBBDHOVVSPAWES-AHWVRZQESA-N
XLogP3.97
TPSA159.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.05
LogP ≤ 53.97
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-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid (CID 56659940) is (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is PBBDHOVVSPAWES-AHWVRZQESA-N. The full InChI is InChI=1S/C30H30ClN5O5/c31-22-10-6-20(7-11-22)17-41-27-14-21(9-13-25(27)35-29(38)24(32)15-23-16-33-18-34-23)28(37)36-26(30(39)40)12-8-19-4-2-1-3-5-19/h1-7,9-11,13-14,16,18,24,26H,8,12,15,17,32H2,(H,33,34)(H,35,38)(H,36,37)(H,39,40)/t24-,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 576.05 g/mol, XLogP of 3.97, 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-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56659940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).