(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide

C27H30F2N2O8S — CID 121301491

IUPAC(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)NC1CCS(O)(O)CC1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C27H30F2N2O8S/c1-36-17-3-4-18-19(14-23(37-21(18)13-17)24(32)30-16-6-10-40(34,35)11-7-16)31-25(33)26(8-9-26)15-2-5-20-22(12-15)39-27(28,29)38-20/h2-5,12-13,16,19,23,34-35H,6-11,14H2,1H3,(H,30,32)(H,31,33)/t19-,23-/m1/s1
InChIKeyQQFFNFCRIAIRHJ-AUSIDOKSSA-N
MW580.61 g/mol
LogP4.09
Rot. Bonds6

About (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 121301491) has the molecular formula C27H30F2N2O8S and a molecular weight of 580.61 g/mol. Its IUPAC name is (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID121301491
Molecular FormulaC27H30F2N2O8S
Molecular Weight580.61 g/mol
Exact Mass580.17
IUPAC Name(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)NC1CCS(O)(O)CC1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C27H30F2N2O8S/c1-36-17-3-4-18-19(14-23(37-21(18)13-17)24(32)30-16-6-10-40(34,35)11-7-16)31-25(33)26(8-9-26)15-2-5-20-22(12-15)39-27(28,29)38-20/h2-5,12-13,16,19,23,34-35H,6-11,14H2,1H3,(H,30,32)(H,31,33)/t19-,23-/m1/s1
InChIKeyQQFFNFCRIAIRHJ-AUSIDOKSSA-N
XLogP4.09
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 121301491) is (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide is COc1ccc2c(c1)O[C@@H](C(=O)NC1CCS(O)(O)CC1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is QQFFNFCRIAIRHJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H30F2N2O8S/c1-36-17-3-4-18-19(14-23(37-21(18)13-17)24(32)30-16-6-10-40(34,35)11-7-16)31-25(33)26(8-9-26)15-2-5-20-22(12-15)39-27(28,29)38-20/h2-5,12-13,16,19,23,34-35H,6-11,14H2,1H3,(H,30,32)(H,31,33)/t19-,23-/m1/s1.
What are the key properties of (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 121301491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).