N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C31H34N8O3 — CID 56981662

IUPACN-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N(C(N)=O)c1cccc(-c3nn[nH]n3)c1)CC2c1ccccc1
InChIInChI=1S/C31H34N8O3/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-26(29(41)38(25(23)15-19)18-27(40)33-31(2,3)4)39(30(32)42)22-12-8-11-21(16-22)28-34-36-37-35-28/h5-16,24,26H,17-18H2,1-4H3,(H2,32,42)(H,33,40)(H,34,35,36,37)
InChIKeyRPMPHSOCTXVSAV-UHFFFAOYSA-N
MW566.67 g/mol
LogP3.91
Rot. Bonds6

About N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 56981662) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
PubChem CID56981662
Molecular FormulaC31H34N8O3
Molecular Weight566.67 g/mol
Exact Mass566.28
IUPAC NameN-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N(C(N)=O)c1cccc(-c3nn[nH]n3)c1)CC2c1ccccc1
InChIInChI=1S/C31H34N8O3/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-26(29(41)38(25(23)15-19)18-27(40)33-31(2,3)4)39(30(32)42)22-12-8-11-21(16-22)28-34-36-37-35-28/h5-16,24,26H,17-18H2,1-4H3,(H2,32,42)(H,33,40)(H,34,35,36,37)
InChIKeyRPMPHSOCTXVSAV-UHFFFAOYSA-N
XLogP3.91
TPSA150.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 56981662) is N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(N(C(N)=O)c1cccc(-c3nn[nH]n3)c1)CC2c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
The InChIKey is RPMPHSOCTXVSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-19-13-14-23-24(20-9-6-5-7-10-20)17-26(29(41)38(25(23)15-19)18-27(40)33-31(2,3)4)39(30(32)42)22-12-8-11-21(16-22)28-34-36-37-35-28/h5-16,24,26H,17-18H2,1-4H3,(H2,32,42)(H,33,40)(H,34,35,36,37).
What are the key properties of N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?
N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 566.67 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 56981662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).