tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

C37H48N6O7S — CID 90260895

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(c4ccc5ccccc5n4)C[C@H]3CN2C1=O
InChIInChI=1S/C37H48N6O7S/c1-36(2,3)50-35(47)39-29-14-8-6-4-5-7-12-25-19-37(25,34(46)41-51(48,49)26-16-17-26)40-32(44)31-27-22-42(20-24(27)21-43(31)33(29)45)30-18-15-23-11-9-10-13-28(23)38-30/h7,9-13,15,18,24-27,29,31H,4-6,8,14,16-17,19-22H2,1-3H3,(H,39,47)(H,40,44)(H,41,46)/b12-7-/t24-,25+,27-,29-,31-,37+/m0/s1
InChIKeyHCELXEFEZXBEFB-CFMDBFROSA-N
MW720.89 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (PubChem CID 90260895) has the molecular formula C37H48N6O7S and a molecular weight of 720.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
PubChem CID90260895
Molecular FormulaC37H48N6O7S
Molecular Weight720.89 g/mol
Exact Mass720.33
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(c4ccc5ccccc5n4)C[C@H]3CN2C1=O
InChIInChI=1S/C37H48N6O7S/c1-36(2,3)50-35(47)39-29-14-8-6-4-5-7-12-25-19-37(25,34(46)41-51(48,49)26-16-17-26)40-32(44)31-27-22-42(20-24(27)21-43(31)33(29)45)30-18-15-23-11-9-10-13-28(23)38-30/h7,9-13,15,18,24-27,29,31H,4-6,8,14,16-17,19-22H2,1-3H3,(H,39,47)(H,40,44)(H,41,46)/b12-7-/t24-,25+,27-,29-,31-,37+/m0/s1
InChIKeyHCELXEFEZXBEFB-CFMDBFROSA-N
XLogP3.39
TPSA167.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.89
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
CID 58363475
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazole-2-carbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949834
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
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
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70215216
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1-benzofuran-2-carbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949824
[(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] N-(1,3-benzothiazol-2-yl)carbamate
CID 89180112
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(1-methylindole-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate (CID 90260895) is tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(c4ccc5ccccc5n4)C[C@H]3CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?
The InChIKey is HCELXEFEZXBEFB-CFMDBFROSA-N. The full InChI is InChI=1S/C37H48N6O7S/c1-36(2,3)50-35(47)39-29-14-8-6-4-5-7-12-25-19-37(25,34(46)41-51(48,49)26-16-17-26)40-32(44)31-27-22-42(20-24(27)21-43(31)33(29)45)30-18-15-23-11-9-10-13-28(23)38-30/h7,9-13,15,18,24-27,29,31H,4-6,8,14,16-17,19-22H2,1-3H3,(H,39,47)(H,40,44)(H,41,46)/b12-7-/t24-,25+,27-,29-,31-,37+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate has a molecular weight of 720.89 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-quinolin-2-yl-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]carbamate is sourced from PubChem (CID 90260895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).