(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

C33H38N6O6S — CID 25143449

IUPAC(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
SMILESNN1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O
InChIInChI=1S/C33H38N6O6S/c34-39-17-9-3-1-2-4-10-21-19-33(21,31(41)37-46(43,44)23-15-16-23)35-30(40)28-18-22(20-38(28)32(39)42)45-36-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29/h4-8,10-14,21-23,28H,1-3,9,15-20,34H2,(H,35,40)(H,37,41)/b10-4-/t21-,22-,28+,33+/m1/s1
InChIKeyMUPLEVXEZFNMLJ-OTKDCLRFSA-N
MW646.77 g/mol
LogP2.79
Rot. Bonds5

About (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

(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 (PubChem CID 25143449) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25143449
Molecular FormulaC33H38N6O6S
Molecular Weight646.77 g/mol
Exact Mass646.26
IUPAC Name(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
SMILESNN1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O
InChIInChI=1S/C33H38N6O6S/c34-39-17-9-3-1-2-4-10-21-19-33(21,31(41)37-46(43,44)23-15-16-23)35-30(40)28-18-22(20-38(28)32(39)42)45-36-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29/h4-8,10-14,21-23,28H,1-3,9,15-20,34H2,(H,35,40)(H,37,41)/b10-4-/t21-,22-,28+,33+/m1/s1
InChIKeyMUPLEVXEZFNMLJ-OTKDCLRFSA-N
XLogP2.79
TPSA163.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.77
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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,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 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]thiomorpholine-4-carboxamide
CID 42640068
(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,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
(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]-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
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
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
cyclopentyl N-[(7Z,17S,18R)-17-but-3-ynyl-4-(cyclopropylsulfonylcarbamoyl)-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 42635677
(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
ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91283774

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NN1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](ON=C3c4ccccc4-c4ccccc43)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is MUPLEVXEZFNMLJ-OTKDCLRFSA-N. The full InChI is InChI=1S/C33H38N6O6S/c34-39-17-9-3-1-2-4-10-21-19-33(21,31(41)37-46(43,44)23-15-16-23)35-30(40)28-18-22(20-38(28)32(39)42)45-36-29-26-13-7-5-11-24(26)25-12-6-8-14-27(25)29/h4-8,10-14,21-23,28H,1-3,9,15-20,34H2,(H,35,40)(H,37,41)/b10-4-/t21-,22-,28+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 646.77 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25143449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).