methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate

C22H32N2O5 — CID 101249342

IUPACmethyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccccc2C[C@@H](N(C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H32N2O5/c1-14(2)18(20(26)28-7)24-13-16-11-9-8-10-15(16)12-17(19(24)25)23(6)21(27)29-22(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18?/m1/s1
InChIKeyFNQDILUSSJWCQK-QNSVNVJESA-N
MW404.51 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate

methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate (PubChem CID 101249342) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate
PubChem CID101249342
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate
SMILESCOC(=O)C(C(C)C)N1Cc2ccccc2C[C@@H](N(C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H32N2O5/c1-14(2)18(20(26)28-7)24-13-16-11-9-8-10-15(16)12-17(19(24)25)23(6)21(27)29-22(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18?/m1/s1
InChIKeyFNQDILUSSJWCQK-QNSVNVJESA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
CID 151769668
tert-butyl 4-methyl-2-[3-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-4,5-dihydro-1H-2-benzazepin-2-yl]pentanoate
CID 86752308
methyl (2R)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propanoate
CID 95299629
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
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methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
CID 11991375
(R)-2,3-dihydro-1H-inden-2-yl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methanesulfonic acid
CID 91191409
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
CID 21032156

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate (CID 101249342) is methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2ccccc2C[C@@H](N(C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate?
The InChIKey is FNQDILUSSJWCQK-QNSVNVJESA-N. The full InChI is InChI=1S/C22H32N2O5/c1-14(2)18(20(26)28-7)24-13-16-11-9-8-10-15(16)12-17(19(24)25)23(6)21(27)29-22(3,4)5/h8-11,14,17-18H,12-13H2,1-7H3/t17-,18?/m1/s1.
What are the key properties of methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate?
methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate has a molecular weight of 404.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate is sourced from PubChem (CID 101249342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).