tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate

C19H27N3O4 — CID 72712125

IUPACtert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H]1CCc2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-12(22(5)18(25)26-19(2,3)4)16(23)21-15-11-10-13-8-6-7-9-14(13)20-17(15)24/h6-9,12,15H,10-11H2,1-5H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyOFCLSPKNSZEFSZ-WFASDCNBSA-N
MW361.44 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 72712125) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
PubChem CID72712125
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H]1CCc2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-12(22(5)18(25)26-19(2,3)4)16(23)21-15-11-10-13-8-6-7-9-14(13)20-17(15)24/h6-9,12,15H,10-11H2,1-5H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
InChIKeyOFCLSPKNSZEFSZ-WFASDCNBSA-N
XLogP2.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-(4-methylbenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118077036
tert-butyl N-[(2S)-1-[[(3S)-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118076917
methyl-[1-oxo-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]butan-2-yl]carbamic acid
CID 118555701
tert-butyl N-methyl-N-[(2S)-1-[[(3S)-5-[2-(oxan-4-yl)acetyl]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118076939
tert-butyl N-methyl-N-[1-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 123710028
tert-butyl N-[2,2-dimethyl-3-oxo-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propyl]carbamate
CID 18651477
3-amino-3-methyl-N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
CID 18651454
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
2-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313209
tert-butyl N-[1-[[(3S)-1-benzyl-8-bromo-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
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N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
tert-butyl N-methyl-N-[1-[[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90082561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (CID 72712125) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is C[C@@H](C(=O)N[C@H]1CCc2ccccc2NC1=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is OFCLSPKNSZEFSZ-WFASDCNBSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(22(5)18(25)26-19(2,3)4)16(23)21-15-11-10-13-8-6-7-9-14(13)20-17(15)24/h6-9,12,15H,10-11H2,1-5H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 72712125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).