tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C29H41N3O5S — CID 161448560

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCc2cccs2)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H41N3O5S/c1-28(2,3)37-27(36)31-22-13-8-6-4-5-7-11-20-17-29(20,26(35)30-19-21-12-10-16-38-21)18-24(33)23-14-9-15-32(23)25(22)34/h7,10-12,16,20,22-23H,4-6,8-9,13-15,17-19H2,1-3H3,(H,30,35)(H,31,36)/b11-7-/t20-,22+,23+,29-/m1/s1
InChIKeyWAFIFCSJZOUINT-WXVRITKFSA-N
MW543.73 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 161448560) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID161448560
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCc2cccs2)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H41N3O5S/c1-28(2,3)37-27(36)31-22-13-8-6-4-5-7-11-20-17-29(20,26(35)30-19-21-12-10-16-38-21)18-24(33)23-14-9-15-32(23)25(22)34/h7,10-12,16,20,22-23H,4-6,8-9,13-15,17-19H2,1-3H3,(H,30,35)(H,31,36)/b11-7-/t20-,22+,23+,29-/m1/s1
InChIKeyWAFIFCSJZOUINT-WXVRITKFSA-N
XLogP4.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 158766468
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 153040454
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 157354644
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 153194436
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 153046468
3-[[[(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]amino]methyl]benzoic acid
CID 158237896
tert-butyl N-[(1S,4R,6S,14S)-2,15-dioxo-4-(pyridin-4-ylmethylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90970316
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(2-piperidin-1-ylethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 149102498
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
[(1S,4R,6S,7Z,14S,18R)-4-[(3-methoxycarbonylphenyl)methylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148899406
tert-butyl N-[(1S,4R,6S,14S)-4-(2-methylpropylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91488715
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[[3-fluoro-2-(fluoromethyl)-2-hydroxypropyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70835963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 161448560) is tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NCc2cccs2)CC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is WAFIFCSJZOUINT-WXVRITKFSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-28(2,3)37-27(36)31-22-13-8-6-4-5-7-11-20-17-29(20,26(35)30-19-21-12-10-16-38-21)18-24(33)23-14-9-15-32(23)25(22)34/h7,10-12,16,20,22-23H,4-6,8-9,13-15,17-19H2,1-3H3,(H,30,35)(H,31,36)/b11-7-/t20-,22+,23+,29-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 161448560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).