[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid

C28H34N4O6S — CID 146205333

IUPAC[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CCC2(C)C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C1CC1)C(=O)O
InChIInChI=1S/C28H34N4O6S/c1-15-16(2)39-22-12-31(21(17-5-6-17)14-38-24(15)22)23(33)13-32(27(36)37)25(34)28(3)10-9-18-11-19(7-8-20(18)28)30-26(35)29-4/h7-8,11,17,21H,5-6,9-10,12-14H2,1-4H3,(H,36,37)(H2,29,30,35)/t21-,28?/m0/s1
InChIKeyPQFRPRPFWZOMKN-QDLLFRBVSA-N
MW554.67 g/mol
LogP4.03
Rot. Bonds5

About [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid

[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid (PubChem CID 146205333) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid.

Molecular Properties

Compound Name[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
PubChem CID146205333
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Name[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CCC2(C)C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C1CC1)C(=O)O
InChIInChI=1S/C28H34N4O6S/c1-15-16(2)39-22-12-31(21(17-5-6-17)14-38-24(15)22)23(33)13-32(27(36)37)25(34)28(3)10-9-18-11-19(7-8-20(18)28)30-26(35)29-4/h7-8,11,17,21H,5-6,9-10,12-14H2,1-4H3,(H,36,37)(H2,29,30,35)/t21-,28?/m0/s1
InChIKeyPQFRPRPFWZOMKN-QDLLFRBVSA-N
XLogP4.03
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid with MolForge

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Related Compounds

(1S)-N-carbamoyl-N-[2-[(3S)-7,8-dimethyl-3-(trifluoromethyl)-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-5-(methylcarbamoylamino)-2,3-dihydro-1H-indene-1-carboxamide
CID 147480409
[2-[(2R,5S)-2-(4-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid
CID 146634355
1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
CID 146205227
1-[(5R)-3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205373
1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146205069
1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
CID 156672597
2-[acetyl-[(1R)-1-hydroxy-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]amino]acetic acid
CID 166775842
1-methyl-3-[3-[2-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
CID 146205000
2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
CID 118957658
[(1S)-1-methyl-5-(methylcarbamoylamino)-2,3-dihydroinden-1-yl] N-[2-[(3S)-7-fluoro-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-N-formylcarbamate
CID 146205054
1-[(5R)-3-[2-[(3S)-3-cyclopropyl-3-methyl-2,5-dihydrothieno[3,2-f][1,4]oxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 166930658
1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146633775

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The IUPAC name of [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid (CID 146205333) is [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid.
What is the SMILES notation for [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The canonical SMILES for [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid is CNC(=O)Nc1ccc2c(c1)CCC2(C)C(=O)N(CC(=O)N1Cc2sc(C)c(C)c2OC[C@H]1C1CC1)C(=O)O.
What is the InChIKey of [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
The InChIKey is PQFRPRPFWZOMKN-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-15-16(2)39-22-12-31(21(17-5-6-17)14-38-24(15)22)23(33)13-32(27(36)37)25(34)28(3)10-9-18-11-19(7-8-20(18)28)30-26(35)29-4/h7-8,11,17,21H,5-6,9-10,12-14H2,1-4H3,(H,36,37)(H2,29,30,35)/t21-,28?/m0/s1.
What are the key properties of [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid?
[2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid has a molecular weight of 554.67 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-cyclopropyl-7,8-dimethyl-3,5-dihydro-2H-thieno[2,3-f][1,4]oxazepin-4-yl]-2-oxoethyl]-[1-methyl-5-(methylcarbamoylamino)-2,3-dihydroindene-1-carbonyl]carbamic acid is sourced from PubChem (CID 146205333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).