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

C28H29N7O2 — CID 18651337

IUPAC2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C28H29N7O2/c1-28(2,29)27(37)30-23-16-15-20-7-3-6-10-24(20)35(26(23)36)17-18-11-13-19(14-12-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h3-14,23H,15-17,29H2,1-2H3,(H,30,37)(H,31,32,33,34)/t23-/m1/s1
InChIKeyJXNCCJAQKRLIOO-HSZRJFAPSA-N
MW495.59 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 18651337) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID18651337
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIInChI=1S/C28H29N7O2/c1-28(2,29)27(37)30-23-16-15-20-7-3-6-10-24(20)35(26(23)36)17-18-11-13-19(14-12-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h3-14,23H,15-17,29H2,1-2H3,(H,30,37)(H,31,32,33,34)/t23-/m1/s1
InChIKeyJXNCCJAQKRLIOO-HSZRJFAPSA-N
XLogP3.24
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

L 692429
CID 121879
1-((S)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-[4-(1H-tetrazol-5-yl)-phenyl]-urea
CID 44376113
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-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
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
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
N-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)biphenyl-3-yl)-2-p-tolylacetamide
CID 117800109
N-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 126508826
N-tert-Butyl-2-[{2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amino]-butyramide
CID 3190066
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 9983867
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10411553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is JXNCCJAQKRLIOO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-28(2,29)27(37)30-23-16-15-20-7-3-6-10-24(20)35(26(23)36)17-18-11-13-19(14-12-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h3-14,23H,15-17,29H2,1-2H3,(H,30,37)(H,31,32,33,34)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18651337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).