4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid

C37H39Cl2N3O6S — CID 59060709

IUPAC4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(-c4ccc(Cl)cc4)c(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C37H39Cl2N3O6S/c1-21-7-5-8-26(22(21)2)34-27-17-25(39)15-16-28(27)42(19-37(3,4)20-43)35(47)29(48-34)18-31(44)40-36-41-33(23-11-13-24(38)14-12-23)30(49-36)9-6-10-32(45)46/h5,7-8,11-17,29,34,43H,6,9-10,18-20H2,1-4H3,(H,45,46)(H,40,41,44)/t29-,34-/m1/s1
InChIKeyBCTSKGJJCLVQNN-ANHUGMMASA-N
MW724.71 g/mol
LogP8.01
Rot. Bonds12

About 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid

4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 59060709) has the molecular formula C37H39Cl2N3O6S and a molecular weight of 724.71 g/mol. Its IUPAC name is 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID59060709
Molecular FormulaC37H39Cl2N3O6S
Molecular Weight724.71 g/mol
Exact Mass723.19
IUPAC Name4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(-c4ccc(Cl)cc4)c(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C37H39Cl2N3O6S/c1-21-7-5-8-26(22(21)2)34-27-17-25(39)15-16-28(27)42(19-37(3,4)20-43)35(47)29(48-34)18-31(44)40-36-41-33(23-11-13-24(38)14-12-23)30(49-36)9-6-10-32(45)46/h5,7-8,11-17,29,34,43H,6,9-10,18-20H2,1-4H3,(H,45,46)(H,40,41,44)/t29-,34-/m1/s1
InChIKeyBCTSKGJJCLVQNN-ANHUGMMASA-N
XLogP8.01
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid (CID 59060709) is 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid is Cc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(-c4ccc(Cl)cc4)c(CCCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.
What is the InChIKey of 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is BCTSKGJJCLVQNN-ANHUGMMASA-N. The full InChI is InChI=1S/C37H39Cl2N3O6S/c1-21-7-5-8-26(22(21)2)34-27-17-25(39)15-16-28(27)42(19-37(3,4)20-43)35(47)29(48-34)18-31(44)40-36-41-33(23-11-13-24(38)14-12-23)30(49-36)9-6-10-32(45)46/h5,7-8,11-17,29,34,43H,6,9-10,18-20H2,1-4H3,(H,45,46)(H,40,41,44)/t29-,34-/m1/s1.
What are the key properties of 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid?
4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 724.71 g/mol, XLogP of 8.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-(4-chlorophenyl)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 59060709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).