2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid

C38H54FN3O6Si — CID 123618883

IUPAC2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
SMILESCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H54FN3O6Si/c1-10-20-42(21-11-22-47-49(8,9)38(5,6)7)34(43)30-23-29-17-16-28(26-12-14-27(15-13-26)31(18-19-39)35(44)45)24-32(29)40-33(25-30)41-36(46)48-37(2,3)4/h12-17,23-24,31H,10-11,18-22,25H2,1-9H3,(H,44,45)(H,40,41,46)
InChIKeyYSEPGYVVWQQJGG-UHFFFAOYSA-N
MW695.95 g/mol
LogP8.87
Rot. Bonds13

About 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid

2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid (PubChem CID 123618883) has the molecular formula C38H54FN3O6Si and a molecular weight of 695.95 g/mol. Its IUPAC name is 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid.

Molecular Properties

Compound Name2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
PubChem CID123618883
Molecular FormulaC38H54FN3O6Si
Molecular Weight695.95 g/mol
Exact Mass695.38
IUPAC Name2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid
SMILESCCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H54FN3O6Si/c1-10-20-42(21-11-22-47-49(8,9)38(5,6)7)34(43)30-23-29-17-16-28(26-12-14-27(15-13-26)31(18-19-39)35(44)45)24-32(29)40-33(25-30)41-36(46)48-37(2,3)4/h12-17,23-24,31H,10-11,18-22,25H2,1-9H3,(H,44,45)(H,40,41,46)
InChIKeyYSEPGYVVWQQJGG-UHFFFAOYSA-N
XLogP8.87
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic 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 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The IUPAC name of 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid (CID 123618883) is 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid.
What is the SMILES notation for 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The canonical SMILES for 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid is CCCN(CCCO[Si](C)(C)C(C)(C)C)C(=O)C1=Cc2ccc(-c3ccc(C(CCF)C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
The InChIKey is YSEPGYVVWQQJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54FN3O6Si/c1-10-20-42(21-11-22-47-49(8,9)38(5,6)7)34(43)30-23-29-17-16-28(26-12-14-27(15-13-26)31(18-19-39)35(44)45)24-32(29)40-33(25-30)41-36(46)48-37(2,3)4/h12-17,23-24,31H,10-11,18-22,25H2,1-9H3,(H,44,45)(H,40,41,46).
What are the key properties of 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid?
2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid has a molecular weight of 695.95 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl-propylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]phenyl]-4-fluorobutanoic acid is sourced from PubChem (CID 123618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).