N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide

C39H46N6O7S2 — CID 42640068

IUPACN-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide
SMILESO=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](NC(=O)N2CCSCC2)C(=O)N2C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@@H]12
InChIInChI=1S/C39H46N6O7S2/c46-35-33-22-26(52-42-34-30-13-8-6-11-28(30)29-12-7-9-14-31(29)34)24-45(33)36(47)32(40-38(49)44-18-20-53-21-19-44)15-5-3-1-2-4-10-25-23-39(25,41-35)37(48)43-54(50,51)27-16-17-27/h4,6-14,25-27,32-33H,1-3,5,15-24H2,(H,40,49)(H,41,46)(H,43,48)/b10-4-/t25?,26-,32+,33+,39?/m1/s1
InChIKeyVMKPWJDXSYVPQC-PTHXYJABSA-N
MW774.97 g/mol
LogP3.54
Rot. Bonds6

About N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide

N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide (PubChem CID 42640068) has the molecular formula C39H46N6O7S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide
PubChem CID42640068
Molecular FormulaC39H46N6O7S2
Molecular Weight774.97 g/mol
Exact Mass774.29
IUPAC NameN-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide
SMILESO=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](NC(=O)N2CCSCC2)C(=O)N2C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@@H]12
InChIInChI=1S/C39H46N6O7S2/c46-35-33-22-26(52-42-34-30-13-8-6-11-28(30)29-12-7-9-14-31(29)34)24-45(33)36(47)32(40-38(49)44-18-20-53-21-19-44)15-5-3-1-2-4-10-25-23-39(25,41-35)37(48)43-54(50,51)27-16-17-27/h4,6-14,25-27,32-33H,1-3,5,15-24H2,(H,40,49)(H,41,46)(H,43,48)/b10-4-/t25?,26-,32+,33+,39?/m1/s1
InChIKeyVMKPWJDXSYVPQC-PTHXYJABSA-N
XLogP3.54
TPSA166.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.97
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,7Z,14S,18R)-14-[(3-chlorothiophene-2-carbonyl)amino]-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42640215
(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-(1H-pyrazole-4-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42639908
(1S,4S,6S,7Z,18R)-14-amino-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 25143449
(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(3-fluorobenzoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42640574
N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 42640394
(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-14-[(2,3,5-trimethylimidazole-4-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42638563
N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 42638564
(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42639250
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554154
cyclobutyl N-[(1S,4S,6S,7Z,14S,18R)-18-[(E)-[cyclohexyl(phenyl)methylidene]amino]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25010142
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594
cyclopentyl N-[(1S,4S,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(E)-(4-fluorophenyl)methylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25009766

Frequently Asked Questions

What is the IUPAC name of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide (CID 42640068) is N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide is O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CCCCC[C@H](NC(=O)N2CCSCC2)C(=O)N2C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@@H]12.
What is the InChIKey of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide?
The InChIKey is VMKPWJDXSYVPQC-PTHXYJABSA-N. The full InChI is InChI=1S/C39H46N6O7S2/c46-35-33-22-26(52-42-34-30-13-8-6-11-28(30)29-12-7-9-14-31(29)34)24-45(33)36(47)32(40-38(49)44-18-20-53-21-19-44)15-5-3-1-2-4-10-25-23-39(25,41-35)37(48)43-54(50,51)27-16-17-27/h4,6-14,25-27,32-33H,1-3,5,15-24H2,(H,40,49)(H,41,46)(H,43,48)/b10-4-/t25?,26-,32+,33+,39?/m1/s1.
What are the key properties of N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide?
N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide has a molecular weight of 774.97 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 42640068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).