tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C36H51N5O8S — CID 149175026

IUPACtert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](CC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C36H51N5O8S/c1-35(2,3)49-34(46)37-28-14-8-6-4-5-7-13-26-19-36(26,33(45)39-50(47,48)27-15-16-27)38-31(43)29-17-23(20-41(29)32(28)44)18-30(42)40-21-24-11-9-10-12-25(24)22-40/h9-12,23,26-29H,4-8,13-22H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)/t23-,26+,28-,29-,36+/m0/s1
InChIKeyWZUVKZGTADNDJT-IGGGWLSRSA-N
MW713.90 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 149175026) has the molecular formula C36H51N5O8S and a molecular weight of 713.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID149175026
Molecular FormulaC36H51N5O8S
Molecular Weight713.90 g/mol
Exact Mass713.35
IUPAC Nametert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](CC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C36H51N5O8S/c1-35(2,3)49-34(46)37-28-14-8-6-4-5-7-13-26-19-36(26,33(45)39-50(47,48)27-15-16-27)38-31(43)29-17-23(20-41(29)32(28)44)18-30(42)40-21-24-11-9-10-12-25(24)22-40/h9-12,23,26-29H,4-8,13-22H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)/t23-,26+,28-,29-,36+/m0/s1
InChIKeyWZUVKZGTADNDJT-IGGGWLSRSA-N
XLogP3.26
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.90
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4R,6S,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-oxo-2-[5-(2-pyrazol-1-ylethoxy)-1,3-dihydroisoindol-2-yl]ethyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91177985
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554180
tert-butyl N-[(1S,4R,6R,14S,18R)-18-hydroxy-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 67575114
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415000
[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(2,2,2-trifluoroethylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 154560122
[(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25143572
[(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70996106
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415125
[(1S,4R,6S,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] (4S)-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91341732
[(1S,4R,6S,14R,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-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
CID 86574080
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-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 87366388
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 149175026) is tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](CC(=O)N3Cc4ccccc4C3)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is WZUVKZGTADNDJT-IGGGWLSRSA-N. The full InChI is InChI=1S/C36H51N5O8S/c1-35(2,3)49-34(46)37-28-14-8-6-4-5-7-13-26-19-36(26,33(45)39-50(47,48)27-15-16-27)38-31(43)29-17-23(20-41(29)32(28)44)18-30(42)40-21-24-11-9-10-12-25(24)22-40/h9-12,23,26-29H,4-8,13-22H2,1-3H3,(H,37,46)(H,38,43)(H,39,45)/t23-,26+,28-,29-,36+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 713.90 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6R,14S,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 149175026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).