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

C33H42N4O4 — CID 46928350

IUPACtert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H42N4O4/c1-6-16-36(17-7-2)31(39)27-20-26-15-14-25(21-28(26)34-29(22-27)35-32(40)41-33(3,4)5)23-10-12-24(13-11-23)30(38)37-18-8-9-19-37/h10-15,20-21H,6-9,16-19,22H2,1-5H3,(H,34,35,40)
InChIKeyLNTZADZVFSSZPS-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.58
Rot. Bonds7

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

tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 46928350) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID46928350
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Nametert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H42N4O4/c1-6-16-36(17-7-2)31(39)27-20-26-15-14-25(21-28(26)34-29(22-27)35-32(40)41-33(3,4)5)23-10-12-24(13-11-23)30(38)37-18-8-9-19-37/h10-15,20-21H,6-9,16-19,22H2,1-5H3,(H,34,35,40)
InChIKeyLNTZADZVFSSZPS-UHFFFAOYSA-N
XLogP6.58
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.58
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-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 46928350) is tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is LNTZADZVFSSZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-6-16-36(17-7-2)31(39)27-20-26-15-14-25(21-28(26)34-29(22-27)35-32(40)41-33(3,4)5)23-10-12-24(13-11-23)30(38)37-18-8-9-19-37/h10-15,20-21H,6-9,16-19,22H2,1-5H3,(H,34,35,40).
What are the key properties of tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 6.58, 7 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-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 46928350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).