N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C27H35ClN4O3 — CID 10051647

IUPACN-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C(C)C
InChIInChI=1S/C27H35ClN4O3/c1-16(2)21-14-22(30-26(35)29-19-9-7-8-18(28)13-19)25(34)32(15-24(33)31-27(4,5)6)23-12-17(3)10-11-20(21)23/h7-13,16,21-22H,14-15H2,1-6H3,(H,31,33)(H2,29,30,35)/t21-,22-/m1/s1
InChIKeyJMFXHOKUYGTFJU-FGZHOGPDSA-N
MW499.06 g/mol
LogP5.23
Rot. Bonds5

About N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 10051647) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID10051647
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC NameN-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C(C)C
InChIInChI=1S/C27H35ClN4O3/c1-16(2)21-14-22(30-26(35)29-19-9-7-8-18(28)13-19)25(34)32(15-24(33)31-27(4,5)6)23-12-17(3)10-11-20(21)23/h7-13,16,21-22H,14-15H2,1-6H3,(H,31,33)(H2,29,30,35)/t21-,22-/m1/s1
InChIKeyJMFXHOKUYGTFJU-FGZHOGPDSA-N
XLogP5.23
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.23
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-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 10051647) is N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C(C)C.
What is the InChIKey of N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is JMFXHOKUYGTFJU-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-16(2)21-14-22(30-26(35)29-19-9-7-8-18(28)13-19)25(34)32(15-24(33)31-27(4,5)6)23-12-17(3)10-11-20(21)23/h7-13,16,21-22H,14-15H2,1-6H3,(H,31,33)(H2,29,30,35)/t21-,22-/m1/s1.
What are the key properties of N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 499.06 g/mol, XLogP of 5.23, 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-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-propan-2-yl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 10051647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).