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

C36H46N6O8S2 — CID 70949809

IUPACtert-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
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)c3csc(-c4ccccc4)n3)CN2C1=O
InChIInChI=1S/C36H46N6O8S2/c1-35(2,3)50-34(47)39-26-15-11-6-4-5-10-14-23-19-36(23,33(46)41-52(48,49)25-16-17-25)40-30(44)28-18-24(20-42(28)32(26)45)37-29(43)27-21-51-31(38-27)22-12-8-7-9-13-22/h7-10,12-14,21,23-26,28H,4-6,11,15-20H2,1-3H3,(H,37,43)(H,39,47)(H,40,44)(H,41,46)/b14-10-/t23-,24-,26+,28+,36-/m1/s1
InChIKeyOCAGPWDIDVIPAP-TZTXBSQQSA-N
MW754.93 g/mol
LogP3.41
Rot. Bonds7

About 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

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 (PubChem CID 70949809) has the molecular formula C36H46N6O8S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70949809
Molecular FormulaC36H46N6O8S2
Molecular Weight754.93 g/mol
Exact Mass754.28
IUPAC Nametert-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
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)c3csc(-c4ccccc4)n3)CN2C1=O
InChIInChI=1S/C36H46N6O8S2/c1-35(2,3)50-34(47)39-26-15-11-6-4-5-10-14-23-19-36(23,33(46)41-52(48,49)25-16-17-25)40-30(44)28-18-24(20-42(28)32(26)45)37-29(43)27-21-51-31(38-27)22-12-8-7-9-13-22/h7-10,12-14,21,23-26,28H,4-6,11,15-20H2,1-3H3,(H,37,43)(H,39,47)(H,40,44)(H,41,46)/b14-10-/t23-,24-,26+,28+,36-/m1/s1
InChIKeyOCAGPWDIDVIPAP-TZTXBSQQSA-N
XLogP3.41
TPSA192.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.93
LogP ≤ 53.41
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)-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 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)-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,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,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,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,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-[(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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1,2,3,4-tetrahydrophenanthridin-6-yloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67538945
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c3csc(-c4ccccc4)n3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is OCAGPWDIDVIPAP-TZTXBSQQSA-N. The full InChI is InChI=1S/C36H46N6O8S2/c1-35(2,3)50-34(47)39-26-15-11-6-4-5-10-14-23-19-36(23,33(46)41-52(48,49)25-16-17-25)40-30(44)28-18-24(20-42(28)32(26)45)37-29(43)27-21-51-31(38-27)22-12-8-7-9-13-22/h7-10,12-14,21,23-26,28H,4-6,11,15-20H2,1-3H3,(H,37,43)(H,39,47)(H,40,44)(H,41,46)/b14-10-/t23-,24-,26+,28+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 754.93 g/mol, XLogP of 3.41, 7 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)-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 is sourced from PubChem (CID 70949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).