3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide

C33H33N7O2 — CID 10460429

IUPAC3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1
InChIKeyNNZKRDMTHUGYPF-MUUNZHRXSA-N
MW559.67 g/mol
LogP4.78
Rot. Bonds7

About 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide

3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide (PubChem CID 10460429) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide
PubChem CID10460429
Molecular FormulaC33H33N7O2
Molecular Weight559.67 g/mol
Exact Mass559.27
IUPAC Name3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide
SMILESCC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1
InChIKeyNNZKRDMTHUGYPF-MUUNZHRXSA-N
XLogP4.78
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

L 692429
CID 121879
3-[[(2S)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 9872738
L-692,585
CID 9872740
3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 10458974
2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 18651337
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
CID 15544699
3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4,5,6-tetrahydro-1-benzazocin-3-yl]butanamide
CID 10346705
3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydroquinolin-3-yl]butanamide
CID 11755530
N-tert-Butyl-2-((3R,5R)-5-cyclohexyl-8-methyl-2-oxo-3-{3-[3-(1H-tetrazol-5-yl)-phenyl]-ureido}-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetamide
CID 44300743
N-tert-Butyl-2-((3R,5R)-8-methyl-2-oxo-5-phenyl-3-{3-[3-(1H-tetrazol-5-yl)-phenyl]-ureido}-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetamide
CID 44300852
N-tert-Butyl-2-((3R,5R)-5-isopropyl-8-methyl-2-oxo-3-{3-[3-(1H-tetrazol-5-yl)-phenyl]-ureido}-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetamide
CID 44300889
N-tert-Butyl-2-((3R,5S)-5-cyclohexylmethyl-8-methyl-2-oxo-3-{3-[3-(1H-tetrazol-5-yl)-phenyl]-ureido}-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl)-acetamide
CID 44300891

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide (CID 10460429) is 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide is CC(C)(N)CC(=O)N[C@@H]1CCc2c(ccc3ccccc23)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.
What is the InChIKey of 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide?
The InChIKey is NNZKRDMTHUGYPF-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1.
What are the key properties of 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide?
3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide has a molecular weight of 559.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide is sourced from PubChem (CID 10460429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).