(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C28H45N5O6S — CID 70292441

IUPAC(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCN(C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C
InChIInChI=1S/C28H45N5O6S/c1-26(2,3)32(5)25(37)29-20-13-10-8-6-7-9-12-19-18-28(19,24(36)31-40(38,39)27(4)15-16-27)30-22(34)21-14-11-17-33(21)23(20)35/h9,12,19-21H,6-8,10-11,13-18H2,1-5H3,(H,29,37)(H,30,34)(H,31,36)/b12-9-/t19-,20+,21+,28-/m1/s1
InChIKeyGSXDDOBQROCMKN-HQVJQNMUSA-N
MW579.76 g/mol
LogP2.18
Rot. Bonds4

About (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70292441) has the molecular formula C28H45N5O6S and a molecular weight of 579.76 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID70292441
Molecular FormulaC28H45N5O6S
Molecular Weight579.76 g/mol
Exact Mass579.31
IUPAC Name(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCN(C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C
InChIInChI=1S/C28H45N5O6S/c1-26(2,3)32(5)25(37)29-20-13-10-8-6-7-9-12-19-18-28(19,24(36)31-40(38,39)27(4)15-16-27)30-22(34)21-14-11-17-33(21)23(20)35/h9,12,19-21H,6-8,10-11,13-18H2,1-5H3,(H,29,37)(H,30,34)(H,31,36)/b12-9-/t19-,20+,21+,28-/m1/s1
InChIKeyGSXDDOBQROCMKN-HQVJQNMUSA-N
XLogP2.18
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

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
(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,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,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
[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] pyrrolidine-1-carboxylate
CID 70214100
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-[(1S,4R,6S,7Z,14S)-4-[[benzyl(methyl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826721
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
methyl 1-[[(1S,4R,6S,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]piperidine-2-carboxylate
CID 91566003
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828360
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-14-[[2-(4-methylphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828357

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70292441) is (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CN(C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C.
What is the InChIKey of (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is GSXDDOBQROCMKN-HQVJQNMUSA-N. The full InChI is InChI=1S/C28H45N5O6S/c1-26(2,3)32(5)25(37)29-20-13-10-8-6-7-9-12-19-18-28(19,24(36)31-40(38,39)27(4)15-16-27)30-22(34)21-14-11-17-33(21)23(20)35/h9,12,19-21H,6-8,10-11,13-18H2,1-5H3,(H,29,37)(H,30,34)(H,31,36)/b12-9-/t19-,20+,21+,28-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 579.76 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S)-14-[[tert-butyl(methyl)carbamoyl]amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70292441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).