propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate

C39H35F2N7O8S — CID 122498532

IUPACpropan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)cc4)C(=O)OC(C)C)cc3F)cc2)cn1
InChIInChI=1S/C39H35F2N7O8S/c1-22(2)56-38(51)33(15-23-5-9-26(10-6-23)48-37(50)28-13-14-42-20-34(28)47(3)39(48)52)45-36(49)29-16-31(41)32(17-30(29)40)46-57(53,54)27-11-7-24(8-12-27)25-18-43-35(21-55-4)44-19-25/h5-14,16-20,22,33,46H,15,21H2,1-4H3,(H,45,49)/t33-/m0/s1
InChIKeyJTFNPEHAVYTLMT-XIFFEERXSA-N
MW799.81 g/mol
LogP4.06
Rot. Bonds13

About propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate

propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate (PubChem CID 122498532) has the molecular formula C39H35F2N7O8S and a molecular weight of 799.81 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate
PubChem CID122498532
Molecular FormulaC39H35F2N7O8S
Molecular Weight799.81 g/mol
Exact Mass799.22
IUPAC Namepropan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)cc4)C(=O)OC(C)C)cc3F)cc2)cn1
InChIInChI=1S/C39H35F2N7O8S/c1-22(2)56-38(51)33(15-23-5-9-26(10-6-23)48-37(50)28-13-14-42-20-34(28)47(3)39(48)52)45-36(49)29-16-31(41)32(17-30(29)40)46-57(53,54)27-11-7-24(8-12-27)25-18-43-35(21-55-4)44-19-25/h5-14,16-20,22,33,46H,15,21H2,1-4H3,(H,45,49)/t33-/m0/s1
InChIKeyJTFNPEHAVYTLMT-XIFFEERXSA-N
XLogP4.06
TPSA193.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.81
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate (CID 122498532) is propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate is COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)cc4)C(=O)OC(C)C)cc3F)cc2)cn1.
What is the InChIKey of propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate?
The InChIKey is JTFNPEHAVYTLMT-XIFFEERXSA-N. The full InChI is InChI=1S/C39H35F2N7O8S/c1-22(2)56-38(51)33(15-23-5-9-26(10-6-23)48-37(50)28-13-14-42-20-34(28)47(3)39(48)52)45-36(49)29-16-31(41)32(17-30(29)40)46-57(53,54)27-11-7-24(8-12-27)25-18-43-35(21-55-4)44-19-25/h5-14,16-20,22,33,46H,15,21H2,1-4H3,(H,45,49)/t33-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate?
propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate has a molecular weight of 799.81 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate is sourced from PubChem (CID 122498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).