4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide

C76H102N8O11S2 — CID 159329033

About 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide (PubChem CID 159329033) has the molecular formula C76H102N8O11S2 and a molecular weight of 1367.83 g/mol. Its IUPAC name is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide
• PubChem CID: 159329033
• Molecular Formula: C76H102N8O11S2
• Molecular Weight: 1367.83 g/mol
• Exact Mass: 1366.71
• IUPAC Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCC(C)SSCCCC(=O)CCCCCCCCCCCCCCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H102N8O11S2/c1-53(2)72(90)81-75-80-71-70(74(92)82-75)79-61(49-77-71)50-83(56(5)85)62-39-33-57(34-40-62)73(91)78-54(3)31-41-65(87)29-24-19-17-15-13-11-9-8-10-12-14-16-18-23-28-64(86)30-25-47-96-97-55(4)32-46-69(89)84-51-66(88)48-63(84)52-95-76(58-26-21-20-22-27-58,59-35-42-67(93-6)43-36-59)60-37-44-68(94-7)45-38-60/h20-22,26-27,33-40,42-45,49,53-55,63,66,88H,8-19,23-25,28-32,41,46-48,50-52H2,1-7H3,(H,78,91)(H2,77,80,81,82,90,92)/t54-,55?,63+,66-/m1/s1
• InChIKey: PCJIMGCGCRACCR-XJLBQUCQSA-N
• XLogP: 14.46
• TPSA: 252.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.83
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide?

The IUPAC name of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide (CID 159329033) is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide.

What is the SMILES notation for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide?

The canonical SMILES for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCC(C)SSCCCC(=O)CCCCCCCCCCCCCCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide?

The InChIKey is PCJIMGCGCRACCR-XJLBQUCQSA-N. The full InChI is InChI=1S/C76H102N8O11S2/c1-53(2)72(90)81-75-80-71-70(74(92)82-75)79-61(49-77-71)50-83(56(5)85)62-39-33-57(34-40-62)73(91)78-54(3)31-41-65(87)29-24-19-17-15-13-11-9-8-10-12-14-16-18-23-28-64(86)30-25-47-96-97-55(4)32-46-69(89)84-51-66(88)48-63(84)52-95-76(58-26-21-20-22-27-58,59-35-42-67(93-6)43-36-59)60-37-44-68(94-7)45-38-60/h20-22,26-27,33-40,42-45,49,53-55,63,66,88H,8-19,23-25,28-32,41,46-48,50-52H2,1-7H3,(H,78,91)(H2,77,80,81,82,90,92)/t54-,55?,63+,66-/m1/s1.

What are the key properties of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide?

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide has a molecular weight of 1367.83 g/mol, XLogP of 14.46, 44 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide is sourced from PubChem (CID 159329033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).