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

C34H44N6O8S2 — CID 70949834

IUPACtert-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
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]2C[C@@H](NC(=O)c3nc4ccccc4s3)CN2C1=O
InChIInChI=1S/C34H44N6O8S2/c1-33(2,3)48-32(45)37-24-13-8-6-4-5-7-11-20-18-34(20,31(44)39-50(46,47)22-15-16-22)38-27(41)25-17-21(19-40(25)30(24)43)35-28(42)29-36-23-12-9-10-14-26(23)49-29/h7,9-12,14,20-22,24-25H,4-6,8,13,15-19H2,1-3H3,(H,35,42)(H,37,45)(H,38,41)(H,39,44)/b11-7-/t20-,21-,24+,25+,34-/m1/s1
InChIKeyLZIXISAADRCNQD-DGFLYBMSSA-N
MW728.89 g/mol
LogP2.89
Rot. Bonds6

About 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

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 (PubChem CID 70949834) has the molecular formula C34H44N6O8S2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70949834
Molecular FormulaC34H44N6O8S2
Molecular Weight728.89 g/mol
Exact Mass728.27
IUPAC Nametert-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
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]2C[C@@H](NC(=O)c3nc4ccccc4s3)CN2C1=O
InChIInChI=1S/C34H44N6O8S2/c1-33(2,3)48-32(45)37-24-13-8-6-4-5-7-11-20-18-34(20,31(44)39-50(46,47)22-15-16-22)38-27(41)25-17-21(19-40(25)30(24)43)35-28(42)29-36-23-12-9-10-14-26(23)49-29/h7,9-12,14,20-22,24-25H,4-6,8,13,15-19H2,1-3H3,(H,35,42)(H,37,45)(H,38,41)(H,39,44)/b11-7-/t20-,21-,24+,25+,34-/m1/s1
InChIKeyLZIXISAADRCNQD-DGFLYBMSSA-N
XLogP2.89
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.89
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,6S,14R,18R)-18-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86573789
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-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787
[(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)-2,15-dioxo-18-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949809
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
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
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]carbamate
CID 173379288
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,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)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 23634438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]2C[C@@H](NC(=O)c3nc4ccccc4s3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is LZIXISAADRCNQD-DGFLYBMSSA-N. The full InChI is InChI=1S/C34H44N6O8S2/c1-33(2,3)48-32(45)37-24-13-8-6-4-5-7-11-20-18-34(20,31(44)39-50(46,47)22-15-16-22)38-27(41)25-17-21(19-40(25)30(24)43)35-28(42)29-36-23-12-9-10-14-26(23)49-29/h7,9-12,14,20-22,24-25H,4-6,8,13,15-19H2,1-3H3,(H,35,42)(H,37,45)(H,38,41)(H,39,44)/b11-7-/t20-,21-,24+,25+,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 728.89 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70949834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).