N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C29H31ClN4O3 — CID 10346551

IUPACN-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C29H31ClN4O3/c1-29(2,3)33-26(35)18-34-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(34)36)32-28(37)31-21-15-13-20(30)14-16-21/h4-16,23-24H,17-18H2,1-3H3,(H,33,35)(H2,31,32,37)/t23-,24-/m1/s1
InChIKeyFAQSZDGODZYSIN-DNQXCXABSA-N
MW519.05 g/mol
LogP5.31
Rot. Bonds5

About N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 10346551) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID10346551
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC NameN-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C29H31ClN4O3/c1-29(2,3)33-26(35)18-34-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(34)36)32-28(37)31-21-15-13-20(30)14-16-21/h4-16,23-24H,17-18H2,1-3H3,(H,33,35)(H2,31,32,37)/t23-,24-/m1/s1
InChIKeyFAQSZDGODZYSIN-DNQXCXABSA-N
XLogP5.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 10346551) is N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is FAQSZDGODZYSIN-DNQXCXABSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-29(2,3)33-26(35)18-34-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(34)36)32-28(37)31-21-15-13-20(30)14-16-21/h4-16,23-24H,17-18H2,1-3H3,(H,33,35)(H2,31,32,37)/t23-,24-/m1/s1.
What are the key properties of N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 519.05 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3R,5R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 10346551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).