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

C42H48F2N6O11S — CID 137471908

IUPAC1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
SMILESCc1c(C)n(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC(C)OC(=O)OC3CCCCC3)cn2)c1=O
InChIInChI=1S/C42H48F2N6O11S/c1-23-24(2)49(7)40(55)50(37(23)52)35-18-13-26(22-45-35)19-34(38(53)59-25(3)60-41(56)61-28-11-9-8-10-12-28)47-36(51)30-20-32(44)33(21-31(30)43)48-62(57,58)29-16-14-27(15-17-29)46-39(54)42(4,5)6/h13-18,20-22,25,28,34,48H,8-12,19H2,1-7H3,(H,46,54)(H,47,51)/t25?,34-/m0/s1
InChIKeyCACPLPPJTOYAKO-NCJJPXCVSA-N
MW882.94 g/mol
LogP5.33
Rot. Bonds13

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

1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate (PubChem CID 137471908) has the molecular formula C42H48F2N6O11S and a molecular weight of 882.94 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
PubChem CID137471908
Molecular FormulaC42H48F2N6O11S
Molecular Weight882.94 g/mol
Exact Mass882.31
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
SMILESCc1c(C)n(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC(C)OC(=O)OC3CCCCC3)cn2)c1=O
InChIInChI=1S/C42H48F2N6O11S/c1-23-24(2)49(7)40(55)50(37(23)52)35-18-13-26(22-45-35)19-34(38(53)59-25(3)60-41(56)61-28-11-9-8-10-12-28)47-36(51)30-20-32(44)33(21-31(30)43)48-62(57,58)29-16-14-27(15-17-29)46-39(54)42(4,5)6/h13-18,20-22,25,28,34,48H,8-12,19H2,1-7H3,(H,46,54)(H,47,51)/t25?,34-/m0/s1
InChIKeyCACPLPPJTOYAKO-NCJJPXCVSA-N
XLogP5.33
TPSA223.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.94
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate (CID 137471908) is 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate is Cc1c(C)n(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC(C)OC(=O)OC3CCCCC3)cn2)c1=O.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
The InChIKey is CACPLPPJTOYAKO-NCJJPXCVSA-N. The full InChI is InChI=1S/C42H48F2N6O11S/c1-23-24(2)49(7)40(55)50(37(23)52)35-18-13-26(22-45-35)19-34(38(53)59-25(3)60-41(56)61-28-11-9-8-10-12-28)47-36(51)30-20-32(44)33(21-31(30)43)48-62(57,58)29-16-14-27(15-17-29)46-39(54)42(4,5)6/h13-18,20-22,25,28,34,48H,8-12,19H2,1-7H3,(H,46,54)(H,47,51)/t25?,34-/m0/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate?
1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate has a molecular weight of 882.94 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 137471908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).