2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione

C98H116F2N26O24 — CID 165042666

IUPAC2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione
SMILESCC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2F)C(=O)O)c(C(=O)O)c1.COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F
InChIInChI=1S/C45H52FN13O11.C42H49FN12O10.C11H15NO3/c1-22(2)35(56-32(60)9-5-4-6-17-59-33(61)14-15-34(59)62)42(66)52-23(3)39(63)54-25-11-12-27(29(18-25)43(67)68)40(64)49-16-7-8-31(44(69)70)55-41(65)28-13-10-24(19-30(28)46)50-20-26-21-51-38-36(53-26)37(47)57-45(48)58-38;1-20(2)30(51-41(63)65-42(4,5)6)36(59)47-21(3)34(57)49-22-10-12-25-27(15-22)38(61)55(37(25)60)14-8-9-29(39(62)64-7)50-35(58)26-13-11-24(16-28(26)43)54(19-56)18-23-17-46-33-31(48-23)32(44)52-40(45)53-33;1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h10-15,18-19,21-23,31,35,50H,4-9,16-17,20H2,1-3H3,(H,49,64)(H,52,66)(H,54,63)(H,55,65)(H,56,60)(H,67,68)(H,69,70)(H4,47,48,51,57,58);10-13,15-17,19-21,29-30H,8-9,14,18H2,1-7H3,(H,47,59)(H,49,57)(H,50,58)(H,51,63)(H4,44,45,46,52,53);6-7H,2-5,8H2,1H3/t23-,31-,35-;21-,29-,30-;/m00./s1
InChIKeyOJOFGGDAGDFFDG-AEXDMHKDSA-N
MW2080.16 g/mol
LogP4.78
Rot. Bonds47

About 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione (PubChem CID 165042666) has the molecular formula C98H116F2N26O24 and a molecular weight of 2080.16 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione
PubChem CID165042666
Molecular FormulaC98H116F2N26O24
Molecular Weight2080.16 g/mol
Exact Mass2078.86
IUPAC Name2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione
SMILESCC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2F)C(=O)O)c(C(=O)O)c1.COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F
InChIInChI=1S/C45H52FN13O11.C42H49FN12O10.C11H15NO3/c1-22(2)35(56-32(60)9-5-4-6-17-59-33(61)14-15-34(59)62)42(66)52-23(3)39(63)54-25-11-12-27(29(18-25)43(67)68)40(64)49-16-7-8-31(44(69)70)55-41(65)28-13-10-24(19-30(28)46)50-20-26-21-51-38-36(53-26)37(47)57-45(48)58-38;1-20(2)30(51-41(63)65-42(4,5)6)36(59)47-21(3)34(57)49-22-10-12-25-27(15-22)38(61)55(37(25)60)14-8-9-29(39(62)64-7)50-35(58)26-13-11-24(16-28(26)43)54(19-56)18-23-17-46-33-31(48-23)32(44)52-40(45)53-33;1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h10-15,18-19,21-23,31,35,50H,4-9,16-17,20H2,1-3H3,(H,49,64)(H,52,66)(H,54,63)(H,55,65)(H,56,60)(H,67,68)(H,69,70)(H4,47,48,51,57,58);10-13,15-17,19-21,29-30H,8-9,14,18H2,1-7H3,(H,47,59)(H,49,57)(H,50,58)(H,51,63)(H4,44,45,46,52,53);6-7H,2-5,8H2,1H3/t23-,31-,35-;21-,29-,30-;/m00./s1
InChIKeyOJOFGGDAGDFFDG-AEXDMHKDSA-N
XLogP4.78
TPSA740.78 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds47
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002080.16
LogP ≤ 54.78
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione?
The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione (CID 165042666) is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione.
What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione?
The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione is CC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2F)C(=O)O)c(C(=O)O)c1.COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.
What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione?
The InChIKey is OJOFGGDAGDFFDG-AEXDMHKDSA-N. The full InChI is InChI=1S/C45H52FN13O11.C42H49FN12O10.C11H15NO3/c1-22(2)35(56-32(60)9-5-4-6-17-59-33(61)14-15-34(59)62)42(66)52-23(3)39(63)54-25-11-12-27(29(18-25)43(67)68)40(64)49-16-7-8-31(44(69)70)55-41(65)28-13-10-24(19-30(28)46)50-20-26-21-51-38-36(53-26)37(47)57-45(48)58-38;1-20(2)30(51-41(63)65-42(4,5)6)36(59)47-21(3)34(57)49-22-10-12-25-27(15-22)38(61)55(37(25)60)14-8-9-29(39(62)64-7)50-35(58)26-13-11-24(16-28(26)43)54(19-56)18-23-17-46-33-31(48-23)32(44)52-40(45)53-33;1-9(13)5-3-2-4-8-12-10(14)6-7-11(12)15/h10-15,18-19,21-23,31,35,50H,4-9,16-17,20H2,1-3H3,(H,49,64)(H,52,66)(H,54,63)(H,55,65)(H,56,60)(H,67,68)(H,69,70)(H4,47,48,51,57,58);10-13,15-17,19-21,29-30H,8-9,14,18H2,1-7H3,(H,47,59)(H,49,57)(H,50,58)(H,51,63)(H4,44,45,46,52,53);6-7H,2-5,8H2,1H3/t23-,31-,35-;21-,29-,30-;/m00./s1.
What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione?
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione has a molecular weight of 2080.16 g/mol, XLogP of 4.78, 47 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]amino]butyl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate;1-(6-oxoheptyl)pyrrole-2,5-dione is sourced from PubChem (CID 165042666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).