3-[5-[[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]-2-fluorophenyl]propanoic acid

C33H36ClFN2O6 — CID 59060610

IUPAC3-[5-[[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]-2-fluorophenyl]propanoic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(F)c(CCC(=O)O)c3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C33H36ClFN2O6/c1-19-6-5-7-24(20(19)2)31-25-15-22(34)9-12-27(25)37(17-33(3,4)18-38)32(42)28(43-31)16-29(39)36-23-10-11-26(35)21(14-23)8-13-30(40)41/h5-7,9-12,14-15,28,31,38H,8,13,16-18H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1
InChIKeyROTTVUMTLHLEBW-GRKNLSHJSA-N
MW611.11 g/mol
LogP5.98
Rot. Bonds10

About 3-[5-[[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]-2-fluorophenyl]propanoic acid

3-[5-[[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]-2-fluorophenyl]propanoic acid (PubChem CID 59060610) has the molecular formula C33H36ClFN2O6 and a molecular weight of 611.11 g/mol. Its IUPAC name is 3-[5-[[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]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[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]-2-fluorophenyl]propanoic acid
PubChem CID59060610
Molecular FormulaC33H36ClFN2O6
Molecular Weight611.11 g/mol
Exact Mass610.22
IUPAC Name3-[5-[[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]-2-fluorophenyl]propanoic acid
SMILESCc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(F)c(CCC(=O)O)c3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C33H36ClFN2O6/c1-19-6-5-7-24(20(19)2)31-25-15-22(34)9-12-27(25)37(17-33(3,4)18-38)32(42)28(43-31)16-29(39)36-23-10-11-26(35)21(14-23)8-13-30(40)41/h5-7,9-12,14-15,28,31,38H,8,13,16-18H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1
InChIKeyROTTVUMTLHLEBW-GRKNLSHJSA-N
XLogP5.98
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[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]-2-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[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]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[5-[[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]-2-fluorophenyl]propanoic acid (CID 59060610) is 3-[5-[[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]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[5-[[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]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[5-[[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]-2-fluorophenyl]propanoic acid is Cc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(F)c(CCC(=O)O)c3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.
What is the InChIKey of 3-[5-[[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]-2-fluorophenyl]propanoic acid?
The InChIKey is ROTTVUMTLHLEBW-GRKNLSHJSA-N. The full InChI is InChI=1S/C33H36ClFN2O6/c1-19-6-5-7-24(20(19)2)31-25-15-22(34)9-12-27(25)37(17-33(3,4)18-38)32(42)28(43-31)16-29(39)36-23-10-11-26(35)21(14-23)8-13-30(40)41/h5-7,9-12,14-15,28,31,38H,8,13,16-18H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1.
What are the key properties of 3-[5-[[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]-2-fluorophenyl]propanoic acid?
3-[5-[[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]-2-fluorophenyl]propanoic acid has a molecular weight of 611.11 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[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]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59060610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).