(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H54N6O9S — CID 58192016

IUPAC(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)(O)C(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(C)(C)C)cc4)nc4c3oc3ccccc34)CN2C1=O
InChIInChI=1S/C45H54N6O9S/c1-43(2,3)27-19-17-26(18-20-27)37-47-35-31-14-11-12-16-34(31)60-36(35)39(48-37)59-29-23-33-38(52)49-45(42(55)50-61(57,58)30-21-22-30)24-28(45)13-9-7-6-8-10-15-32(40(53)51(33)25-29)46-41(54)44(4,5)56/h9,11-14,16-20,28-30,32-33,56H,6-8,10,15,21-25H2,1-5H3,(H,46,54)(H,49,52)(H,50,55)/b13-9-/t28-,29+,32-,33-,45+/m0/s1
InChIKeyYHYFYPFSFRONMI-RHQCAEJUSA-N
MW855.03 g/mol
LogP4.95
Rot. Bonds8

About (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58192016) has the molecular formula C45H54N6O9S and a molecular weight of 855.03 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID58192016
Molecular FormulaC45H54N6O9S
Molecular Weight855.03 g/mol
Exact Mass854.37
IUPAC Name(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCC(C)(O)C(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(C)(C)C)cc4)nc4c3oc3ccccc34)CN2C1=O
InChIInChI=1S/C45H54N6O9S/c1-43(2,3)27-19-17-26(18-20-27)37-47-35-31-14-11-12-16-34(31)60-36(35)39(48-37)59-29-23-33-38(52)49-45(42(55)50-61(57,58)30-21-22-30)24-28(45)13-9-7-6-8-10-15-32(40(53)51(33)25-29)46-41(54)44(4,5)56/h9,11-14,16-20,28-30,32-33,56H,6-8,10,15,21-25H2,1-5H3,(H,46,54)(H,49,52)(H,50,55)/b13-9-/t28-,29+,32-,33-,45+/m0/s1
InChIKeyYHYFYPFSFRONMI-RHQCAEJUSA-N
XLogP4.95
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.03
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)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

N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide
CID 58192122
(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58192291
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 51037905
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[4-(methylcarbamoyl)anilino]-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 53339237
(1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 53340256
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90736018
tert-butyl N-[(1S,4R,6S,7Z,14R,18S)-18-[(8-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 44511920
(1S,4R,6S,7Z,14S,18R)-14-(3,3-dimethylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123419936
methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123979765
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192250
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192242
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949362

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58192016) is (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)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,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)(O)C(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(C)(C)C)cc4)nc4c3oc3ccccc34)CN2C1=O.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is YHYFYPFSFRONMI-RHQCAEJUSA-N. The full InChI is InChI=1S/C45H54N6O9S/c1-43(2,3)27-19-17-26(18-20-27)37-47-35-31-14-11-12-16-34(31)60-36(35)39(48-37)59-29-23-33-38(52)49-45(42(55)50-61(57,58)30-21-22-30)24-28(45)13-9-7-6-8-10-15-32(40(53)51(33)25-29)46-41(54)44(4,5)56/h9,11-14,16-20,28-30,32-33,56H,6-8,10,15,21-25H2,1-5H3,(H,46,54)(H,49,52)(H,50,55)/b13-9-/t28-,29+,32-,33-,45+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 855.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-[(2-hydroxy-2-methylpropanoyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58192016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).