(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C23H34IN3O5S — CID 173487242

IUPAC(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC[C@H]1CC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](I)CN2C(=O)C[C@H](C)C1
InChIInChI=1S/C23H34IN3O5S/c1-14-5-3-4-6-16-12-23(16,22(30)26-33(31,32)18-7-8-18)25-21(29)19-11-17(24)13-27(19)20(28)10-15(2)9-14/h4,6,14-19H,3,5,7-13H2,1-2H3,(H,25,29)(H,26,30)/b6-4-/t14-,15+,16-,17+,19-,23+/m0/s1
InChIKeyQGKGRYAANQSDQJ-COGDWDBSSA-N
MW591.51 g/mol
LogP2.28
Rot. Bonds3

About (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 173487242) has the molecular formula C23H34IN3O5S and a molecular weight of 591.51 g/mol. Its IUPAC name is (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID173487242
Molecular FormulaC23H34IN3O5S
Molecular Weight591.51 g/mol
Exact Mass591.13
IUPAC Name(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESC[C@H]1CC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](I)CN2C(=O)C[C@H](C)C1
InChIInChI=1S/C23H34IN3O5S/c1-14-5-3-4-6-16-12-23(16,22(30)26-33(31,32)18-7-8-18)25-21(29)19-11-17(24)13-27(19)20(28)10-15(2)9-14/h4,6,14-19H,3,5,7-13H2,1-2H3,(H,25,29)(H,26,30)/b6-4-/t14-,15+,16-,17+,19-,23+/m0/s1
InChIKeyQGKGRYAANQSDQJ-COGDWDBSSA-N
XLogP2.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 121382271
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-[(2,2-difluoro-[1,3]dioxolo[4,5-f]isoquinolin-6-yl)oxy]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626431
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71005133
(1S,4R,6S,7Z,11S,13R,18R)-N-cyclobutylsulfonyl-18-(4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626425
14-amino-N-cyclobutylsulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123528557
tert-butyl carbamate;(1S,4R,6S,7Z,11R,13R,18R)-N-cyclopropylsulfonyl-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;molecular hydrogen
CID 144609881
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(1S,4R,6S,18R)-N-cyclopropylsulfonyl-18-hydroxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90803588
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 143401201
[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-chloro-2-pyridinyl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 121312298
(1S,4R,6S,7Z,11R,13R)-N-(3-cyclopropyldioxiran-3-yl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 122626450
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 173487242) is (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is C[C@H]1CC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](I)CN2C(=O)C[C@H](C)C1.
What is the InChIKey of (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is QGKGRYAANQSDQJ-COGDWDBSSA-N. The full InChI is InChI=1S/C23H34IN3O5S/c1-14-5-3-4-6-16-12-23(16,22(30)26-33(31,32)18-7-8-18)25-21(29)19-11-17(24)13-27(19)20(28)10-15(2)9-14/h4,6,14-19H,3,5,7-13H2,1-2H3,(H,25,29)(H,26,30)/b6-4-/t14-,15+,16-,17+,19-,23+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,11S,13R,18R)-N-cyclopropylsulfonyl-18-iodo-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 173487242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).