[(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C80H107N9O13S2 — CID 160926943

About [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 160926943) has the molecular formula C80H107N9O13S2 and a molecular weight of 1466.92 g/mol. Its IUPAC name is [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
• PubChem CID: 160926943
• Molecular Formula: C80H107N9O13S2
• Molecular Weight: 1466.92 g/mol
• Exact Mass: 1465.74
• IUPAC Name: [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
• SMILES: CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCSSCCCC(=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)C1
• InChI: InChI=1S/C80H107N9O13S2/c1-56(2)76(96)86-79-85-75-74(78(98)87-79)84-63(52-82-75)53-88(58(4)90)64-40-34-59(35-41-64)77(97)83-57(3)33-42-67(92)30-24-19-17-15-13-11-9-8-10-12-14-16-18-23-29-66(91)31-25-49-103-104-50-26-32-72(94)89-54-70(102-73(95)48-47-71(93)81-5)51-65(89)55-101-80(60-27-21-20-22-28-60,61-36-43-68(99-6)44-37-61)62-38-45-69(100-7)46-39-62/h20-22,27-28,34-41,43-46,52,56-57,65,70H,8-19,23-26,29-33,42,47-51,53-55H2,1-7H3,(H,81,93)(H,83,97)(H2,82,85,86,87,96,98)/t57-,65+,70-/m1/s1
• InChIKey: PWBWLAXDFNERCI-TXIGPIAUSA-N
• XLogP: 14.15
• TPSA: 287.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.92
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The IUPAC name of [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 160926943) is [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

What is the SMILES notation for [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The canonical SMILES for [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCSSCCCC(=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)C1.

What is the InChIKey of [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

The InChIKey is PWBWLAXDFNERCI-TXIGPIAUSA-N. The full InChI is InChI=1S/C80H107N9O13S2/c1-56(2)76(96)86-79-85-75-74(78(98)87-79)84-63(52-82-75)53-88(58(4)90)64-40-34-59(35-41-64)77(97)83-57(3)33-42-67(92)30-24-19-17-15-13-11-9-8-10-12-14-16-18-23-29-66(91)31-25-49-103-104-50-26-32-72(94)89-54-70(102-73(95)48-47-71(93)81-5)51-65(89)55-101-80(60-27-21-20-22-28-60,61-36-43-68(99-6)44-37-61)62-38-45-69(100-7)46-39-62/h20-22,27-28,34-41,43-46,52,56-57,65,70H,8-19,23-26,29-33,42,47-51,53-55H2,1-7H3,(H,81,93)(H,83,97)(H2,82,85,86,87,96,98)/t57-,65+,70-/m1/s1.

What are the key properties of [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?

[(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 1466.92 g/mol, XLogP of 14.15, 48 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[4-[[(24R)-24-[[4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4,21-dioxopentacosyl]disulfanyl]butanoyl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 160926943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).