methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate

C47H42FN11O9 — CID 164741005

IUPACmethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F
InChIInChI=1S/C47H42FN11O9/c1-24(52-47(66)68-22-35-30-10-5-3-8-28(30)29-9-4-6-11-31(29)35)41(61)54-25-13-15-32-34(18-25)44(64)59(43(32)63)17-7-12-37(45(65)67-2)55-42(62)33-16-14-27(19-36(33)48)58(23-60)21-26-20-51-40-38(53-26)39(49)56-46(50)57-40/h3-6,8-11,13-16,18-20,23-24,35,37H,7,12,17,21-22H2,1-2H3,(H,52,66)(H,54,61)(H,55,62)(H4,49,50,51,56,57)/t24-,37-/m0/s1
InChIKeyFKKBPJYIUQZWHU-JCKZUQBPSA-N
MW923.92 g/mol
LogP4.10
Rot. Bonds16

About methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate

methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate (PubChem CID 164741005) has the molecular formula C47H42FN11O9 and a molecular weight of 923.92 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate
PubChem CID164741005
Molecular FormulaC47H42FN11O9
Molecular Weight923.92 g/mol
Exact Mass923.32
IUPAC Namemethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F
InChIInChI=1S/C47H42FN11O9/c1-24(52-47(66)68-22-35-30-10-5-3-8-28(30)29-9-4-6-11-31(29)35)41(61)54-25-13-15-32-34(18-25)44(64)59(43(32)63)17-7-12-37(45(65)67-2)55-42(62)33-16-14-27(19-36(33)48)58(23-60)21-26-20-51-40-38(53-26)39(49)56-46(50)57-40/h3-6,8-11,13-16,18-20,23-24,35,37H,7,12,17,21-22H2,1-2H3,(H,52,66)(H,54,61)(H,55,62)(H4,49,50,51,56,57)/t24-,37-/m0/s1
InChIKeyFKKBPJYIUQZWHU-JCKZUQBPSA-N
XLogP4.10
TPSA284.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.92
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?
The IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate (CID 164741005) is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate is COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.
What is the InChIKey of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?
The InChIKey is FKKBPJYIUQZWHU-JCKZUQBPSA-N. The full InChI is InChI=1S/C47H42FN11O9/c1-24(52-47(66)68-22-35-30-10-5-3-8-28(30)29-9-4-6-11-31(29)35)41(61)54-25-13-15-32-34(18-25)44(64)59(43(32)63)17-7-12-37(45(65)67-2)55-42(62)33-16-14-27(19-36(33)48)58(23-60)21-26-20-51-40-38(53-26)39(49)56-46(50)57-40/h3-6,8-11,13-16,18-20,23-24,35,37H,7,12,17,21-22H2,1-2H3,(H,52,66)(H,54,61)(H,55,62)(H4,49,50,51,56,57)/t24-,37-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?
methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate has a molecular weight of 923.92 g/mol, XLogP of 4.10, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate is sourced from PubChem (CID 164741005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).