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

C28H43N5O7S — CID 118629666

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H43N5O7S/c1-27(2,3)40-26(37)29-21-17-32(19-10-11-19)14-6-4-5-8-18-16-28(18,25(36)31-41(38,39)20-12-13-20)30-23(34)22-9-7-15-33(22)24(21)35/h5,8,18-22H,4,6-7,9-17H2,1-3H3,(H,29,37)(H,30,34)(H,31,36)/b8-5-/t18?,21-,22-,28+/m0/s1
InChIKeyFFLYPDHDKFWPAO-GAVITZKZSA-N
MW593.75 g/mol
LogP1.17
Rot. Bonds5

About 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

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 (PubChem CID 118629666) has the molecular formula C28H43N5O7S and a molecular weight of 593.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118629666
Molecular FormulaC28H43N5O7S
Molecular Weight593.75 g/mol
Exact Mass593.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C28H43N5O7S/c1-27(2,3)40-26(37)29-21-17-32(19-10-11-19)14-6-4-5-8-18-16-28(18,25(36)31-41(38,39)20-12-13-20)30-23(34)22-9-7-15-33(22)24(21)35/h5,8,18-22H,4,6-7,9-17H2,1-3H3,(H,29,37)(H,30,34)(H,31,36)/b8-5-/t18?,21-,22-,28+/m0/s1
InChIKeyFFLYPDHDKFWPAO-GAVITZKZSA-N
XLogP1.17
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
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
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
tert-butyl N-[(1S,4R,6S,14S)-4-[[methyl(prop-2-enyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90838619
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CN(C2CC2)CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is FFLYPDHDKFWPAO-GAVITZKZSA-N. The full InChI is InChI=1S/C28H43N5O7S/c1-27(2,3)40-26(37)29-21-17-32(19-10-11-19)14-6-4-5-8-18-16-28(18,25(36)31-41(38,39)20-12-13-20)30-23(34)22-9-7-15-33(22)24(21)35/h5,8,18-22H,4,6-7,9-17H2,1-3H3,(H,29,37)(H,30,34)(H,31,36)/b8-5-/t18?,21-,22-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.75 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118629666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).