methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate

C38H39F2N5O6S — CID 155312447

IUPACmethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate
SMILESC=Cc1c(/C=C\C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NSc4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC)cc2)c(=O)n1C
InChIInChI=1S/C38H39F2N5O6S/c1-8-10-26-32(9-2)44(6)37(50)45(34(26)47)24-15-11-22(12-16-24)19-31(35(48)51-7)42-33(46)27-20-29(40)30(21-28(27)39)43-52-25-17-13-23(14-18-25)41-36(49)38(3,4)5/h8-18,20-21,31,43H,2,19H2,1,3-7H3,(H,41,49)(H,42,46)/b10-8-/t31-/m0/s1
InChIKeyHRPHQDKXMIXCSS-KYSACIRASA-N
MW731.82 g/mol
LogP6.11
Rot. Bonds12

About methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate

methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate (PubChem CID 155312447) has the molecular formula C38H39F2N5O6S and a molecular weight of 731.82 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate
PubChem CID155312447
Molecular FormulaC38H39F2N5O6S
Molecular Weight731.82 g/mol
Exact Mass731.26
IUPAC Namemethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate
SMILESC=Cc1c(/C=C\C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NSc4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC)cc2)c(=O)n1C
InChIInChI=1S/C38H39F2N5O6S/c1-8-10-26-32(9-2)44(6)37(50)45(34(26)47)24-15-11-22(12-16-24)19-31(35(48)51-7)42-33(46)27-20-29(40)30(21-28(27)39)43-52-25-17-13-23(14-18-25)41-36(49)38(3,4)5/h8-18,20-21,31,43H,2,19H2,1,3-7H3,(H,41,49)(H,42,46)/b10-8-/t31-/m0/s1
InChIKeyHRPHQDKXMIXCSS-KYSACIRASA-N
XLogP6.11
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.82
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate (CID 155312447) is methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate is C=Cc1c(/C=C\C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NSc4ccc(NC(=O)C(C)(C)C)cc4)cc3F)C(=O)OC)cc2)c(=O)n1C.
What is the InChIKey of methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate?
The InChIKey is HRPHQDKXMIXCSS-KYSACIRASA-N. The full InChI is InChI=1S/C38H39F2N5O6S/c1-8-10-26-32(9-2)44(6)37(50)45(34(26)47)24-15-11-22(12-16-24)19-31(35(48)51-7)42-33(46)27-20-29(40)30(21-28(27)39)43-52-25-17-13-23(14-18-25)41-36(49)38(3,4)5/h8-18,20-21,31,43H,2,19H2,1,3-7H3,(H,41,49)(H,42,46)/b10-8-/t31-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate?
methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate has a molecular weight of 731.82 g/mol, XLogP of 6.11, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylamino]-2,5-difluorobenzoyl]amino]-3-[4-[4-ethenyl-3-methyl-2,6-dioxo-5-[(Z)-prop-1-enyl]pyrimidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 155312447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).