tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C33H46N6O8S — CID 59720708

IUPACtert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccccn3)CN2C1=O
InChIInChI=1S/C33H46N6O8S/c1-32(2,3)47-31(43)35-25-20-38(22-11-12-22)16-8-4-5-9-21-18-33(21,30(42)37-48(44,45)24-13-14-24)36-28(40)26-17-23(19-39(26)29(25)41)46-27-10-6-7-15-34-27/h5-7,9-10,15,21-26H,4,8,11-14,16-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/b9-5-/t21?,23-,25+,26+,33?/m1/s1
InChIKeyVQFDXOHIICFOLY-SJVBOWSISA-N
MW686.83 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 59720708) has the molecular formula C33H46N6O8S and a molecular weight of 686.83 g/mol. Its IUPAC name is tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID59720708
Molecular FormulaC33H46N6O8S
Molecular Weight686.83 g/mol
Exact Mass686.31
IUPAC Nametert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccccn3)CN2C1=O
InChIInChI=1S/C33H46N6O8S/c1-32(2,3)47-31(43)35-25-20-38(22-11-12-22)16-8-4-5-9-21-18-33(21,30(42)37-48(44,45)24-13-14-24)36-28(40)26-17-23(19-39(26)29(25)41)46-27-10-6-7-15-34-27/h5-7,9-10,15,21-26H,4,8,11-14,16-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/b9-5-/t21?,23-,25+,26+,33?/m1/s1
InChIKeyVQFDXOHIICFOLY-SJVBOWSISA-N
XLogP1.62
TPSA176.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,7Z,14S)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118629666
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-pyridin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90790208
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,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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90739788
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)-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-[(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-(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,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
propan-2-yl N-[(1S,4R,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(1-phenylindazol-3-yl)oxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24984200
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 59720708) is tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccccn3)CN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is VQFDXOHIICFOLY-SJVBOWSISA-N. The full InChI is InChI=1S/C33H46N6O8S/c1-32(2,3)47-31(43)35-25-20-38(22-11-12-22)16-8-4-5-9-21-18-33(21,30(42)37-48(44,45)24-13-14-24)36-28(40)26-17-23(19-39(26)29(25)41)46-27-10-6-7-15-34-27/h5-7,9-10,15,21-26H,4,8,11-14,16-20H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)/b9-5-/t21?,23-,25+,26+,33?/m1/s1.
What are the key properties of tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 686.83 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,7Z,14S,18R)-12-cyclopropyl-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-2-yloxy-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 59720708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).