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

C35H45N5O9S — CID 70949824

IUPACtert-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
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)c3cc4ccccc4o3)CN2C1=O
InChIInChI=1S/C35H45N5O9S/c1-34(2,3)49-33(45)37-25-13-8-6-4-5-7-12-22-19-35(22,32(44)39-50(46,47)24-15-16-24)38-29(41)26-18-23(20-40(26)31(25)43)36-30(42)28-17-21-11-9-10-14-27(21)48-28/h7,9-12,14,17,22-26H,4-6,8,13,15-16,18-20H2,1-3H3,(H,36,42)(H,37,45)(H,38,41)(H,39,44)/b12-7-/t22-,23-,25+,26+,35-/m1/s1
InChIKeyGDYJXCSXQZWPCQ-RZIPFJQRSA-N
MW711.84 g/mol
LogP3.03
Rot. Bonds6

About 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

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 (PubChem CID 70949824) has the molecular formula C35H45N5O9S and a molecular weight of 711.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70949824
Molecular FormulaC35H45N5O9S
Molecular Weight711.84 g/mol
Exact Mass711.29
IUPAC Nametert-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
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)c3cc4ccccc4o3)CN2C1=O
InChIInChI=1S/C35H45N5O9S/c1-34(2,3)49-33(45)37-25-13-8-6-4-5-7-12-22-19-35(22,32(44)39-50(46,47)24-15-16-24)38-29(41)26-18-23(20-40(26)31(25)43)36-30(42)28-17-21-11-9-10-14-27(21)48-28/h7,9-12,14,17,22-26H,4-6,8,13,15-16,18-20H2,1-3H3,(H,36,42)(H,37,45)(H,38,41)(H,39,44)/b12-7-/t22-,23-,25+,26+,35-/m1/s1
InChIKeyGDYJXCSXQZWPCQ-RZIPFJQRSA-N
XLogP3.03
TPSA193.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.84
LogP ≤ 53.03
H-Bond Donors ≤ 54
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,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 with MolForge

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Related Compounds

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)-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,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-(1,3-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,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,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-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
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,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,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(5-fluoro-1,3-benzoxazol-2-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91131846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c3cc4ccccc4o3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is GDYJXCSXQZWPCQ-RZIPFJQRSA-N. The full InChI is InChI=1S/C35H45N5O9S/c1-34(2,3)49-33(45)37-25-13-8-6-4-5-7-12-22-19-35(22,32(44)39-50(46,47)24-15-16-24)38-29(41)26-18-23(20-40(26)31(25)43)36-30(42)28-17-21-11-9-10-14-27(21)48-28/h7,9-12,14,17,22-26H,4-6,8,13,15-16,18-20H2,1-3H3,(H,36,42)(H,37,45)(H,38,41)(H,39,44)/b12-7-/t22-,23-,25+,26+,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 711.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 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,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 is sourced from PubChem (CID 70949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).