2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium

C101H125Fm7N18O41P3S4 — CID 59081248

About 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium

2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium (PubChem CID 59081248) has the molecular formula C101H125Fm7N18O41P3S4 and a molecular weight of 4267.39 g/mol. Its IUPAC name is 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium.

Molecular Properties

• Compound Name: 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium
• PubChem CID: 59081248
• Molecular Formula: C101H125Fm7N18O41P3S4
• Molecular Weight: 4267.39 g/mol
• Exact Mass: 4266.30
• IUPAC Name: 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium
• SMILES: CN(C)C(=O)COC(=O)c1cc(COC(=O)N(Cc2cnc3nc(N)nc(O)c3n2)c2ccc(C(=O)NC(CCC(=O)NCCOCCOCCOCCNCCOCCOCCOCCNC(=O)COCCc3cc(COC(=O)N4CC(CCc5ccc(C(=O)NC(CCC(=O)O)C(=O)O)s5)Sc5c4nc(N)[nH]c5=O)ccc3SSCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)NCCOP(=O)(O)O)C(=O)O)cc2)ccc1OP1(=O)OCC(OP(=O)(O)O)CO1.[Fm].[Fm].[Fm].[Fm].[Fm].[Fm].[Fm]
• InChI: InChI=1S/C101H125N18O41P3S4.7Fm/c1-117(2)83(122)58-152-96(134)73-48-61(11-22-78(73)160-163(144)157-54-66(55-158-163)159-162(141,142)143)53-154-100(136)118(50-64-49-108-87-85(109-64)92(128)115-97(102)113-87)65-15-13-62(14-16-65)89(125)110-75(94(130)131)20-25-81(120)105-30-36-147-41-45-149-43-39-145-34-28-104-29-35-146-40-44-150-46-42-148-37-31-106-82(121)57-151-33-27-63-47-60(52-155-101(137)119-51-68(166-86-88(119)114-98(103)116-93(86)129)18-17-67-19-24-80(165-67)91(127)111-76(95(132)133)21-26-84(123)124)12-23-79(63)167-164-59-77(90(126)107-32-38-156-161(138,139)140)112-99(135)153-56-74-71-9-5-3-7-69(71)70-8-4-6-10-72(70)74;;;;;;;/h3-16,19,22-24,47-49,66,68,74-77,104H,17-18,20-21,25-46,50-59H2,1-2H3,(H,105,120)(H,106,121)(H,107,126)(H,110,125)(H,111,127)(H,112,135)(H,123,124)(H,130,131)(H,132,133)(H2,138,139,140)(H2,141,142,143)(H3,103,114,116,129)(H3,102,108,113,115,128)
• InChIKey: DJVXVCAISGPLHY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 825.92 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 46
• Rotatable Bonds: 70
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4267.39
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium?

The IUPAC name of 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium (CID 59081248) is 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium.

What is the SMILES notation for 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium?

The canonical SMILES for 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium is CN(C)C(=O)COC(=O)c1cc(COC(=O)N(Cc2cnc3nc(N)nc(O)c3n2)c2ccc(C(=O)NC(CCC(=O)NCCOCCOCCOCCNCCOCCOCCOCCNC(=O)COCCc3cc(COC(=O)N4CC(CCc5ccc(C(=O)NC(CCC(=O)O)C(=O)O)s5)Sc5c4nc(N)[nH]c5=O)ccc3SSCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)NCCOP(=O)(O)O)C(=O)O)cc2)ccc1OP1(=O)OCC(OP(=O)(O)O)CO1.[Fm].[Fm].[Fm].[Fm].[Fm].[Fm].[Fm].

What is the InChIKey of 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium?

The InChIKey is DJVXVCAISGPLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H125N18O41P3S4.7Fm/c1-117(2)83(122)58-152-96(134)73-48-61(11-22-78(73)160-163(144)157-54-66(55-158-163)159-162(141,142)143)53-154-100(136)118(50-64-49-108-87-85(109-64)92(128)115-97(102)113-87)65-15-13-62(14-16-65)89(125)110-75(94(130)131)20-25-81(120)105-30-36-147-41-45-149-43-39-145-34-28-104-29-35-146-40-44-150-46-42-148-37-31-106-82(121)57-151-33-27-63-47-60(52-155-101(137)119-51-68(166-86-88(119)114-98(103)116-93(86)129)18-17-67-19-24-80(165-67)91(127)111-76(95(132)133)21-26-84(123)124)12-23-79(63)167-164-59-77(90(126)107-32-38-156-161(138,139)140)112-99(135)153-56-74-71-9-5-3-7-69(71)70-8-4-6-10-72(70)74;;;;;;;/h3-16,19,22-24,47-49,66,68,74-77,104H,17-18,20-21,25-46,50-59H2,1-2H3,(H,105,120)(H,106,121)(H,107,126)(H,110,125)(H,111,127)(H,112,135)(H,123,124)(H,130,131)(H,132,133)(H2,138,139,140)(H2,141,142,143)(H3,103,114,116,129)(H3,102,108,113,115,128);;;;;;;.

What are the key properties of 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium?

2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium has a molecular weight of 4267.39 g/mol, XLogP of 5.35, 70 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[2-amino-8-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-4-carboxybutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethyl]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]methoxycarbonyl]-4-oxo-6,7-dihydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid;fermium is sourced from PubChem (CID 59081248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).