(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

C41H47N7O7S — CID 42638563

IUPAC(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
SMILESCc1nc(C)n(C)c1C(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O
InChIInChI=1S/C41H47N7O7S/c1-24-36(47(3)25(2)42-24)38(50)43-33-18-8-6-4-5-7-13-26-22-41(26,40(52)46-56(53,54)28-19-20-28)44-37(49)34-21-27(23-48(34)39(33)51)55-45-35-31-16-11-9-14-29(31)30-15-10-12-17-32(30)35/h7,9-17,26-28,33-34H,4-6,8,18-23H2,1-3H3,(H,43,50)(H,44,49)(H,46,52)/b13-7-/t26?,27-,33+,34+,41?/m1/s1
InChIKeyPODTZVGBDGSJNY-LOYNMALKSA-N
MW781.94 g/mol
LogP3.56
Rot. Bonds7

About (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

(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 (PubChem CID 42638563) has the molecular formula C41H47N7O7S and a molecular weight of 781.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42638563
Molecular FormulaC41H47N7O7S
Molecular Weight781.94 g/mol
Exact Mass781.33
IUPAC Name(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
SMILESCc1nc(C)n(C)c1C(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O
InChIInChI=1S/C41H47N7O7S/c1-24-36(47(3)25(2)42-24)38(50)43-33-18-8-6-4-5-7-13-26-22-41(26,40(52)46-56(53,54)28-19-20-28)44-37(49)34-21-27(23-48(34)39(33)51)55-45-35-31-16-11-9-14-29(31)30-15-10-12-17-32(30)35/h7,9-17,26-28,33-34H,4-6,8,18-23H2,1-3H3,(H,43,50)(H,44,49)(H,46,52)/b13-7-/t26?,27-,33+,34+,41?/m1/s1
InChIKeyPODTZVGBDGSJNY-LOYNMALKSA-N
XLogP3.56
TPSA181.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.94
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze (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 with MolForge

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Related Compounds

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,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
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)-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-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]thiomorpholine-4-carboxamide
CID 42640068
(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,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643542
(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
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
N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77260573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C)n(C)c1C(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is PODTZVGBDGSJNY-LOYNMALKSA-N. The full InChI is InChI=1S/C41H47N7O7S/c1-24-36(47(3)25(2)42-24)38(50)43-33-18-8-6-4-5-7-13-26-22-41(26,40(52)46-56(53,54)28-19-20-28)44-37(49)34-21-27(23-48(34)39(33)51)55-45-35-31-16-11-9-14-29(31)30-15-10-12-17-32(30)35/h7,9-17,26-28,33-34H,4-6,8,18-23H2,1-3H3,(H,43,50)(H,44,49)(H,46,52)/b13-7-/t26?,27-,33+,34+,41?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 781.94 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42638563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).