(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C33H33BrClN4O8P — CID 155561622

IUPAC(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C33H33BrClN4O8P/c1-19(32(43)38-28(31(36)42)13-14-30(40)41)37-33(44)23(18-48(45,46)27-11-9-24(34)10-12-27)16-26-17-29(39-47-26)21-7-5-20(6-8-21)22-3-2-4-25(35)15-22/h2-12,15,17,19,23,28H,13-14,16,18H2,1H3,(H2,36,42)(H,37,44)(H,38,43)(H,40,41)(H,45,46)/t19-,23+,28-/m0/s1
InChIKeyGBJAPLXSJROISC-KPJDJKPDSA-N
MW759.98 g/mol
LogP4.52
Rot. Bonds15

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 155561622) has the molecular formula C33H33BrClN4O8P and a molecular weight of 759.98 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID155561622
Molecular FormulaC33H33BrClN4O8P
Molecular Weight759.98 g/mol
Exact Mass758.09
IUPAC Name(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C33H33BrClN4O8P/c1-19(32(43)38-28(31(36)42)13-14-30(40)41)37-33(44)23(18-48(45,46)27-11-9-24(34)10-12-27)16-26-17-29(39-47-26)21-7-5-20(6-8-21)22-3-2-4-25(35)15-22/h2-12,15,17,19,23,28H,13-14,16,18H2,1H3,(H2,36,42)(H,37,44)(H,38,43)(H,40,41)(H,45,46)/t19-,23+,28-/m0/s1
InChIKeyGBJAPLXSJROISC-KPJDJKPDSA-N
XLogP4.52
TPSA201.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.98
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 155561622) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GBJAPLXSJROISC-KPJDJKPDSA-N. The full InChI is InChI=1S/C33H33BrClN4O8P/c1-19(32(43)38-28(31(36)42)13-14-30(40)41)37-33(44)23(18-48(45,46)27-11-9-24(34)10-12-27)16-26-17-29(39-47-26)21-7-5-20(6-8-21)22-3-2-4-25(35)15-22/h2-12,15,17,19,23,28H,13-14,16,18H2,1H3,(H2,36,42)(H,37,44)(H,38,43)(H,40,41)(H,45,46)/t19-,23+,28-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 759.98 g/mol, XLogP of 4.52, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155561622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).