(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid

C34H32F2N8O8S — CID 131953845

IUPAC(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCOc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C34H32F2N8O8S/c1-43-29-17-37-10-9-23(29)31(46)44(34(43)49)21-6-5-20(38-16-21)11-28(32(47)48)41-30(45)24-12-26(36)27(13-25(24)35)42-53(50,51)22-7-3-18(4-8-22)19-14-39-33(52-2)40-15-19/h3-8,12-16,23,28-29,37,42H,9-11,17H2,1-2H3,(H,41,45)(H,47,48)/t23?,28-,29?/m0/s1
InChIKeyNGIGUUQIAMABTJ-NWPFNTSYSA-N
MW750.74 g/mol
LogP2.43
Rot. Bonds11

About (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid

(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 131953845) has the molecular formula C34H32F2N8O8S and a molecular weight of 750.74 g/mol. Its IUPAC name is (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
PubChem CID131953845
Molecular FormulaC34H32F2N8O8S
Molecular Weight750.74 g/mol
Exact Mass750.20
IUPAC Name(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCOc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)cc2)cn1
InChIInChI=1S/C34H32F2N8O8S/c1-43-29-17-37-10-9-23(29)31(46)44(34(43)49)21-6-5-20(38-16-21)11-28(32(47)48)41-30(45)24-12-26(36)27(13-25(24)35)42-53(50,51)22-7-3-18(4-8-22)19-14-39-33(52-2)40-15-19/h3-8,12-16,23,28-29,37,42H,9-11,17H2,1-2H3,(H,41,45)(H,47,48)/t23?,28-,29?/m0/s1
InChIKeyNGIGUUQIAMABTJ-NWPFNTSYSA-N
XLogP2.43
TPSA213.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.74
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (CID 131953845) is (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is COc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(N5C(=O)C6CCNCC6N(C)C5=O)cn4)C(=O)O)cc3F)cc2)cn1.
What is the InChIKey of (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The InChIKey is NGIGUUQIAMABTJ-NWPFNTSYSA-N. The full InChI is InChI=1S/C34H32F2N8O8S/c1-43-29-17-37-10-9-23(29)31(46)44(34(43)49)21-6-5-20(38-16-21)11-28(32(47)48)41-30(45)24-12-26(36)27(13-25(24)35)42-53(50,51)22-7-3-18(4-8-22)19-14-39-33(52-2)40-15-19/h3-8,12-16,23,28-29,37,42H,9-11,17H2,1-2H3,(H,41,45)(H,47,48)/t23?,28-,29?/m0/s1.
What are the key properties of (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
(2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 750.74 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,5-difluoro-4-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 131953845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).