(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C33H45N5O8S — CID 56836912

IUPAC(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)C4(C)CC4)C(=O)N3C2)ccn1
InChIInChI=1S/C33H45N5O8S/c1-3-45-27-18-22(13-16-34-27)46-23-17-26-28(39)36-33(31(42)37-47(43,44)24-11-12-24)19-21(33)9-7-5-4-6-8-10-25(29(40)38(26)20-23)35-30(41)32(2)14-15-32/h7,9,13,16,18,21,23-26H,3-6,8,10-12,14-15,17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/b9-7+/t21-,23-,25+,26+,33-/m1/s1
InChIKeyNFVWQOOZQDMEGS-RLWJCSINSA-N
MW671.82 g/mol
LogP2.12
Rot. Bonds9

About (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 56836912) has the molecular formula C33H45N5O8S and a molecular weight of 671.82 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID56836912
Molecular FormulaC33H45N5O8S
Molecular Weight671.82 g/mol
Exact Mass671.30
IUPAC Name(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)C4(C)CC4)C(=O)N3C2)ccn1
InChIInChI=1S/C33H45N5O8S/c1-3-45-27-18-22(13-16-34-27)46-23-17-26-28(39)36-33(31(42)37-47(43,44)24-11-12-24)19-21(33)9-7-5-4-6-8-10-25(29(40)38(26)20-23)35-30(41)32(2)14-15-32/h7,9,13,16,18,21,23-26H,3-6,8,10-12,14-15,17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/b9-7+/t21-,23-,25+,26+,33-/m1/s1
InChIKeyNFVWQOOZQDMEGS-RLWJCSINSA-N
XLogP2.12
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.82
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

2-fluoroethyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 86573725
CID 90914540
CID 90914540
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(hydroxymethyl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70340009
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-ethylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70215216
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 156758066
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] quinoxaline-6-carboxylate
CID 70860908
tert-butyl N-[(7E)-18-isoquinolin-1-yloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68748366
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 56836912) is (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-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,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)C4(C)CC4)C(=O)N3C2)ccn1.
What is the InChIKey of (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is NFVWQOOZQDMEGS-RLWJCSINSA-N. The full InChI is InChI=1S/C33H45N5O8S/c1-3-45-27-18-22(13-16-34-27)46-23-17-26-28(39)36-33(31(42)37-47(43,44)24-11-12-24)19-21(33)9-7-5-4-6-8-10-25(29(40)38(26)20-23)35-30(41)32(2)14-15-32/h7,9,13,16,18,21,23-26H,3-6,8,10-12,14-15,17,19-20H2,1-2H3,(H,35,41)(H,36,39)(H,37,42)/b9-7+/t21-,23-,25+,26+,33-/m1/s1.
What are the key properties of (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7E,14S,18R)-N-cyclopropylsulfonyl-18-[(2-ethoxy-4-pyridinyl)oxy]-14-[(1-methylcyclopropanecarbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 56836912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).