tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate

C34H39N7O4 — CID 18651480

IUPACtert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H39N7O4/c1-33(2,3)45-32(44)36-34(4,5)20-29(42)35-27-19-18-24-10-6-9-13-28(24)41(31(27)43)21-22-14-16-23(17-15-22)25-11-7-8-12-26(25)30-37-39-40-38-30/h6-17,27H,18-21H2,1-5H3,(H,35,42)(H,36,44)(H,37,38,39,40)/t27-/m1/s1
InChIKeyFOLZUGVGSWNCBI-HHHXNRCGSA-N
MW609.73 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate

tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate (PubChem CID 18651480) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
PubChem CID18651480
Molecular FormulaC34H39N7O4
Molecular Weight609.73 g/mol
Exact Mass609.31
IUPAC Nametert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H39N7O4/c1-33(2,3)45-32(44)36-34(4,5)20-29(42)35-27-19-18-24-10-6-9-13-28(24)41(31(27)43)21-22-14-16-23(17-15-22)25-11-7-8-12-26(25)30-37-39-40-38-30/h6-17,27H,18-21H2,1-5H3,(H,35,42)(H,36,44)(H,37,38,39,40)/t27-/m1/s1
InChIKeyFOLZUGVGSWNCBI-HHHXNRCGSA-N
XLogP5.19
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate (CID 18651480) is tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?
The InChIKey is FOLZUGVGSWNCBI-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-33(2,3)45-32(44)36-34(4,5)20-29(42)35-27-19-18-24-10-6-9-13-28(24)41(31(27)43)21-22-14-16-23(17-15-22)25-11-7-8-12-26(25)30-37-39-40-38-30/h6-17,27H,18-21H2,1-5H3,(H,35,42)(H,36,44)(H,37,38,39,40)/t27-/m1/s1.
What are the key properties of tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate has a molecular weight of 609.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-oxo-4-[[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 18651480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).