(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C31H29Cl2N5O6 — CID 54110451

IUPAC(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C31H29Cl2N5O6/c32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40)/t22-,23-/m0/s1
InChIKeyNGSMSMDKHVTLJI-GOTSBHOMSA-N
MW638.51 g/mol
LogP4.99
Rot. Bonds12

About (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 54110451) has the molecular formula C31H29Cl2N5O6 and a molecular weight of 638.51 g/mol. Its IUPAC name is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID54110451
Molecular FormulaC31H29Cl2N5O6
Molecular Weight638.51 g/mol
Exact Mass637.15
IUPAC Name(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C31H29Cl2N5O6/c32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40)/t22-,23-/m0/s1
InChIKeyNGSMSMDKHVTLJI-GOTSBHOMSA-N
XLogP4.99
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.51
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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 (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 54110451) is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is NGSMSMDKHVTLJI-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H29Cl2N5O6/c32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40)/t22-,23-/m0/s1.
What are the key properties of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 638.51 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 54110451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).