[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate

C40H44F2N6O11S — CID 137471824

IUPAC[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
SMILESC[C@H](OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C40H44F2N6O11S/c1-23(58-39(54)59-26-9-7-6-8-10-26)57-36(51)32(19-24-11-16-33(43-22-24)48-34(49)17-18-47(5)38(48)53)45-35(50)28-20-30(42)31(21-29(28)41)46-60(55,56)27-14-12-25(13-15-27)44-37(52)40(2,3)4/h11-18,20-23,26,32,46H,6-10,19H2,1-5H3,(H,44,52)(H,45,50)/t23-,32-/m0/s1
InChIKeyCRXKKGHMDVCFQE-UDNBHOFDSA-N
MW854.89 g/mol
LogP4.71
Rot. Bonds13

About [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate

[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate (PubChem CID 137471824) has the molecular formula C40H44F2N6O11S and a molecular weight of 854.89 g/mol. Its IUPAC name is [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Name[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
PubChem CID137471824
Molecular FormulaC40H44F2N6O11S
Molecular Weight854.89 g/mol
Exact Mass854.28
IUPAC Name[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
SMILESC[C@H](OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/C40H44F2N6O11S/c1-23(58-39(54)59-26-9-7-6-8-10-26)57-36(51)32(19-24-11-16-33(43-22-24)48-34(49)17-18-47(5)38(48)53)45-35(50)28-20-30(42)31(21-29(28)41)46-60(55,56)27-14-12-25(13-15-27)44-37(52)40(2,3)4/h11-18,20-23,26,32,46H,6-10,19H2,1-5H3,(H,44,52)(H,45,50)/t23-,32-/m0/s1
InChIKeyCRXKKGHMDVCFQE-UDNBHOFDSA-N
XLogP4.71
TPSA223.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.89
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The IUPAC name of [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate (CID 137471824) is [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The canonical SMILES for [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate is C[C@H](OC(=O)OC1CCCCC1)OC(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.
What is the InChIKey of [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The InChIKey is CRXKKGHMDVCFQE-UDNBHOFDSA-N. The full InChI is InChI=1S/C40H44F2N6O11S/c1-23(58-39(54)59-26-9-7-6-8-10-26)57-36(51)32(19-24-11-16-33(43-22-24)48-34(49)17-18-47(5)38(48)53)45-35(50)28-20-30(42)31(21-29(28)41)46-60(55,56)27-14-12-25(13-15-27)44-37(52)40(2,3)4/h11-18,20-23,26,32,46H,6-10,19H2,1-5H3,(H,44,52)(H,45,50)/t23-,32-/m0/s1.
What are the key properties of [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
[(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate has a molecular weight of 854.89 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyloxycarbonyloxyethyl] (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3-methyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 137471824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).