tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate

C25H34N2O5S — CID 11488344

IUPACtert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)S[C@H](C)[C@@H](NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C25H34N2O5S/c1-14-19(27-22(30)32-24(6,7)8)13-17-16-11-9-10-12-18(16)26-20(17)25(33-14,15(2)28)21(29)31-23(3,4)5/h9-12,14,19,26H,13H2,1-8H3,(H,27,30)/t14-,19+,25+/m1/s1
InChIKeyUMVSWHFUNZQMSL-XZLBEJRYSA-N
MW474.62 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate

tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate (PubChem CID 11488344) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate
PubChem CID11488344
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Nametert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)S[C@H](C)[C@@H](NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C25H34N2O5S/c1-14-19(27-22(30)32-24(6,7)8)13-17-16-11-9-10-12-18(16)26-20(17)25(33-14,15(2)28)21(29)31-23(3,4)5/h9-12,14,19,26H,13H2,1-8H3,(H,27,30)/t14-,19+,25+/m1/s1
InChIKeyUMVSWHFUNZQMSL-XZLBEJRYSA-N
XLogP4.86
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate with MolForge

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Related Compounds

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CID 130003522
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CID 101025876
tert-butyl N-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)carbamate
CID 107236657
methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
tert-butyl N-[(2S,3S)-3-hydroxy-1,2,3,4-tetrahydrophenanthren-2-yl]carbamate
CID 22843619
tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
CID 3820638
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(2S)-2-(1H-indol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 153378658
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate?
The IUPAC name of tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate (CID 11488344) is tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate is CC(=O)[C@]1(C(=O)OC(C)(C)C)S[C@H](C)[C@@H](NC(=O)OC(C)(C)C)Cc2c1[nH]c1ccccc21.
What is the InChIKey of tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate?
The InChIKey is UMVSWHFUNZQMSL-XZLBEJRYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-14-19(27-22(30)32-24(6,7)8)13-17-16-11-9-10-12-18(16)26-20(17)25(33-14,15(2)28)21(29)31-23(3,4)5/h9-12,14,19,26H,13H2,1-8H3,(H,27,30)/t14-,19+,25+/m1/s1.
What are the key properties of tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate?
tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate has a molecular weight of 474.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 11488344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).