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

C33H31F2N7O7S — CID 134823408

IUPAC(2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncc[nH]5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C33H31F2N7O7S/c1-41-27-17-36-11-10-23(27)31(44)42(33(41)47)21-6-2-18(3-7-21)14-26(32(45)46)39-30(43)28-24(34)15-20(16-25(28)35)40-50(48,49)22-8-4-19(5-9-22)29-37-12-13-38-29/h2-9,12-13,15-16,23,26-27,36,40H,10-11,14,17H2,1H3,(H,37,38)(H,39,43)(H,45,46)/t23?,26-,27?/m0/s1
InChIKeyPRBQUTYQFYISRW-YJPOWDFOSA-N
MW707.72 g/mol
LogP2.96
Rot. Bonds10

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

(2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 134823408) has the molecular formula C33H31F2N7O7S and a molecular weight of 707.72 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
PubChem CID134823408
Molecular FormulaC33H31F2N7O7S
Molecular Weight707.72 g/mol
Exact Mass707.20
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncc[nH]5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21
InChIInChI=1S/C33H31F2N7O7S/c1-41-27-17-36-11-10-23(27)31(44)42(33(41)47)21-6-2-18(3-7-21)14-26(32(45)46)39-30(43)28-24(34)15-20(16-25(28)35)40-50(48,49)22-8-4-19(5-9-22)29-37-12-13-38-29/h2-9,12-13,15-16,23,26-27,36,40H,10-11,14,17H2,1H3,(H,37,38)(H,39,43)(H,45,46)/t23?,26-,27?/m0/s1
InChIKeyPRBQUTYQFYISRW-YJPOWDFOSA-N
XLogP2.96
TPSA193.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.72
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 134823408) is (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-c5ncc[nH]5)cc4)cc3F)C(=O)O)cc2)C(=O)C2CCNCC21.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
The InChIKey is PRBQUTYQFYISRW-YJPOWDFOSA-N. The full InChI is InChI=1S/C33H31F2N7O7S/c1-41-27-17-36-11-10-23(27)31(44)42(33(41)47)21-6-2-18(3-7-21)14-26(32(45)46)39-30(43)28-24(34)15-20(16-25(28)35)40-50(48,49)22-8-4-19(5-9-22)29-37-12-13-38-29/h2-9,12-13,15-16,23,26-27,36,40H,10-11,14,17H2,1H3,(H,37,38)(H,39,43)(H,45,46)/t23?,26-,27?/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 707.72 g/mol, XLogP of 2.96, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[4-(1H-imidazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 134823408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).