tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C34H46FN5O10S — CID 89015871

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCON3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C34H46FN5O10S/c1-33(2,3)50-32(44)36-27-10-6-14-47-13-5-8-22-16-34(22,31(43)38-51(45,46)24-11-12-24)37-29(41)28-15-23(18-40(28)30(27)42)48-20-49-39-17-21-7-4-9-26(35)25(21)19-39/h4-5,7-9,22-24,27-28H,6,10-20H2,1-3H3,(H,36,44)(H,37,41)(H,38,43)/b8-5-/t22-,23-,27+,28+,34-/m1/s1
InChIKeyDGLUJOBNTQRHDN-HFUKCEIHSA-N
MW735.83 g/mol
LogP1.76
Rot. Bonds8

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89015871) has the molecular formula C34H46FN5O10S and a molecular weight of 735.83 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID89015871
Molecular FormulaC34H46FN5O10S
Molecular Weight735.83 g/mol
Exact Mass735.29
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCON3Cc4cccc(F)c4C3)CN2C1=O
InChIInChI=1S/C34H46FN5O10S/c1-33(2,3)50-32(44)36-27-10-6-14-47-13-5-8-22-16-34(22,31(43)38-51(45,46)24-11-12-24)37-29(41)28-15-23(18-40(28)30(27)42)48-20-49-39-17-21-7-4-9-26(35)25(21)19-39/h4-5,7-9,22-24,27-28H,6,10-20H2,1-3H3,(H,36,44)(H,37,41)(H,38,43)/b8-5-/t22-,23-,27+,28+,34-/m1/s1
InChIKeyDGLUJOBNTQRHDN-HFUKCEIHSA-N
XLogP1.76
TPSA181.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenylmethoxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91025563
(1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 89015989
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,2-dimethylpropanoate
CID 58856950
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-prop-1-en-2-yloxy-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89057469
[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] cyclohexanecarboxylate
CID 86612081
[4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-phenylbenzoate
CID 73227125
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-10,10-difluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554147
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2-phenylbutanoate
CID 140513025
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,10,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70915834
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydro-1H-indene-2-carboxylate
CID 70215248
ethyl (1S,4R,6S,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789720
methyl 2-[[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxycarbonylamino]benzoate
CID 58856903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89015871) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[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,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OCON3Cc4cccc(F)c4C3)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is DGLUJOBNTQRHDN-HFUKCEIHSA-N. The full InChI is InChI=1S/C34H46FN5O10S/c1-33(2,3)50-32(44)36-27-10-6-14-47-13-5-8-22-16-34(22,31(43)38-51(45,46)24-11-12-24)37-29(41)28-15-23(18-40(28)30(27)42)48-20-49-39-17-21-7-4-9-26(35)25(21)19-39/h4-5,7-9,22-24,27-28H,6,10-20H2,1-3H3,(H,36,44)(H,37,41)(H,38,43)/b8-5-/t22-,23-,27+,28+,34-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 735.83 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89015871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).