methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate

C23H26N2O6 — CID 59863962

IUPACmethyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H26N2O6/c1-23(2,3)31-22(28)24-19-20(15-10-6-5-7-11-15)30-17-13-9-8-12-16(17)25(21(19)27)14-18(26)29-4/h5-13,19-20H,14H2,1-4H3,(H,24,28)/t19-,20+/m1/s1
InChIKeySVAZYGMWHOYUKD-UXHICEINSA-N
MW426.47 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate

methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate (PubChem CID 59863962) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
PubChem CID59863962
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H26N2O6/c1-23(2,3)31-22(28)24-19-20(15-10-6-5-7-11-15)30-17-13-9-8-12-16(17)25(21(19)27)14-18(26)29-4/h5-13,19-20H,14H2,1-4H3,(H,24,28)/t19-,20+/m1/s1
InChIKeySVAZYGMWHOYUKD-UXHICEINSA-N
XLogP3.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 86604637
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
CID 58972533
tert-butyl N-[(2R,3S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67076947
tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate
CID 10572648
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
tert-butyl N-[(2R,3S)-5-(2-amino-2-oxoethyl)-7-fluoro-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 67077020
(2S)-2-amino-N-[(2S,3R)-5-[2-(5-aminopentylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 69232979
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170167760
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate (CID 59863962) is methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate is COC(=O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](c2ccccc2)Oc2ccccc21.
What is the InChIKey of methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate?
The InChIKey is SVAZYGMWHOYUKD-UXHICEINSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-23(2,3)31-22(28)24-19-20(15-10-6-5-7-11-15)30-17-13-9-8-12-16(17)25(21(19)27)14-18(26)29-4/h5-13,19-20H,14H2,1-4H3,(H,24,28)/t19-,20+/m1/s1.
What are the key properties of methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate?
methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate has a molecular weight of 426.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate is sourced from PubChem (CID 59863962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).