tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

C35H48N4O4 — CID 142767511

IUPACtert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(CCC)CCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H48N4O4/c1-8-18-38(19-9-2)32(40)26-14-12-25(13-15-26)27-16-17-28-22-29(33(41)39(20-10-3)21-11-4)24-31(36-30(28)23-27)37-34(42)43-35(5,6)7/h12-17,22-23H,8-11,18-21,24H2,1-7H3,(H,36,37,42)
InChIKeyFARNGLFVOVVJNA-UHFFFAOYSA-N
MW588.79 g/mol
LogP7.61
Rot. Bonds11

About tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 142767511) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID142767511
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Nametert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(CCC)CCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H48N4O4/c1-8-18-38(19-9-2)32(40)26-14-12-25(13-15-26)27-16-17-28-22-29(33(41)39(20-10-3)21-11-4)24-31(36-30(28)23-27)37-34(42)43-35(5,6)7/h12-17,22-23H,8-11,18-21,24H2,1-7H3,(H,36,37,42)
InChIKeyFARNGLFVOVVJNA-UHFFFAOYSA-N
XLogP7.61
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 142767511) is tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(CCC)CCC)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is FARNGLFVOVVJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-8-18-38(19-9-2)32(40)26-14-12-25(13-15-26)27-16-17-28-22-29(33(41)39(20-10-3)21-11-4)24-31(36-30(28)23-27)37-34(42)43-35(5,6)7/h12-17,22-23H,8-11,18-21,24H2,1-7H3,(H,36,37,42).
What are the key properties of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 588.79 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(dipropylcarbamoyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 142767511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).