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

C31H31Cl2N5O5 — CID 59426681

IUPAC(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C31H31Cl2N5O5/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40)/t21-,24+/m1/s1
InChIKeyKSUVMRVRUNTXBK-QPPBQGQZSA-N
MW624.53 g/mol
LogP5.35
Rot. Bonds12

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

(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 59426681) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID59426681
Molecular FormulaC31H31Cl2N5O5
Molecular Weight624.53 g/mol
Exact Mass623.17
IUPAC Name(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C31H31Cl2N5O5/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40)/t21-,24+/m1/s1
InChIKeyKSUVMRVRUNTXBK-QPPBQGQZSA-N
XLogP5.35
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 59426681) is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.
What is the InChIKey of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is KSUVMRVRUNTXBK-QPPBQGQZSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40)/t21-,24+/m1/s1.
What are the key properties of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 624.53 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 59426681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).