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

C30H34N4O3 — CID 10413579

IUPACN-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIInChI=1S/C30H34N4O3/c1-20-14-16-22(17-15-20)31-29(37)32-25-18-24(21-10-6-5-7-11-21)23-12-8-9-13-26(23)34(28(25)36)19-27(35)33-30(2,3)4/h5-17,24-25H,18-19H2,1-4H3,(H,33,35)(H2,31,32,37)/t24-,25-/m1/s1
InChIKeyUXSCCYZDWXCQRW-JWQCQUIFSA-N
MW498.63 g/mol
LogP4.97
Rot. Bonds5

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

N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 10413579) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)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-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID10413579
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIInChI=1S/C30H34N4O3/c1-20-14-16-22(17-15-20)31-29(37)32-25-18-24(21-10-6-5-7-11-21)23-12-8-9-13-26(23)34(28(25)36)19-27(35)33-30(2,3)4/h5-17,24-25H,18-19H2,1-4H3,(H,33,35)(H2,31,32,37)/t24-,25-/m1/s1
InChIKeyUXSCCYZDWXCQRW-JWQCQUIFSA-N
XLogP4.97
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.97
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-methylphenyl)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-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 10413579) is N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1.
What is the InChIKey of N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is UXSCCYZDWXCQRW-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20-14-16-22(17-15-20)31-29(37)32-25-18-24(21-10-6-5-7-11-21)23-12-8-9-13-26(23)34(28(25)36)19-27(35)33-30(2,3)4/h5-17,24-25H,18-19H2,1-4H3,(H,33,35)(H2,31,32,37)/t24-,25-/m1/s1.
What are the key properties of N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-tert-butyl-2-[(3R,5R)-3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.97, 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-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 10413579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).