4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide

C68H87N10O11PS2 — CID 158435202

About 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide (PubChem CID 158435202) has the molecular formula C68H87N10O11PS2 and a molecular weight of 1315.61 g/mol. Its IUPAC name is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide
• PubChem CID: 158435202
• Molecular Formula: C68H87N10O11PS2
• Molecular Weight: 1315.61 g/mol
• Exact Mass: 1314.57
• IUPAC Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide
• SMILES: [C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(C)SSCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)C1)N(C(C)C)C(C)C
• InChI: InChI=1S/C68H87N10O11PS2/c1-44(2)64(82)74-67-73-63-62(66(84)75-67)72-54(40-70-63)41-76(49(9)79)55-28-22-50(23-29-55)65(83)71-47(7)20-30-57(80)19-16-38-91-92-48(8)21-35-61(81)77-42-60(89-90(88-37-36-69-10)78(45(3)4)46(5)6)39-56(77)43-87-68(51-17-14-13-15-18-51,52-24-31-58(85-11)32-25-52)53-26-33-59(86-12)34-27-53/h13-15,17-18,22-29,31-34,40,44-48,56,60H,16,19-21,30,35-39,41-43H2,1-9,11-12H3,(H,71,83)(H2,70,73,74,75,82,84)/t47-,48?,56+,60-,90?/m1/s1
• InChIKey: XWUYALNBGLOUJI-YICNODGMSA-N
• XLogP: 11.95
• TPSA: 241.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.61
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide?

The IUPAC name of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide (CID 158435202) is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide.

What is the SMILES notation for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide?

The canonical SMILES for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide is [C-]#[N+]CCOP(O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCC(C)SSCCCC(=O)CC[C@@H](C)NC(=O)c2ccc(N(Cc3cnc4nc(NC(=O)C(C)C)[nH]c(=O)c4n3)C(C)=O)cc2)C1)N(C(C)C)C(C)C.

What is the InChIKey of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide?

The InChIKey is XWUYALNBGLOUJI-YICNODGMSA-N. The full InChI is InChI=1S/C68H87N10O11PS2/c1-44(2)64(82)74-67-73-63-62(66(84)75-67)72-54(40-70-63)41-76(49(9)79)55-28-22-50(23-29-55)65(83)71-47(7)20-30-57(80)19-16-38-91-92-48(8)21-35-61(81)77-42-60(89-90(88-37-36-69-10)78(45(3)4)46(5)6)39-56(77)43-87-68(51-17-14-13-15-18-51,52-24-31-58(85-11)32-25-52)53-26-33-59(86-12)34-27-53/h13-15,17-18,22-29,31-34,40,44-48,56,60H,16,19-21,30,35-39,41-43H2,1-9,11-12H3,(H,71,83)(H2,70,73,74,75,82,84)/t47-,48?,56+,60-,90?/m1/s1.

What are the key properties of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide?

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide has a molecular weight of 1315.61 g/mol, XLogP of 11.95, 35 rotatable bonds, 3 hydrogen bond donors, and 17 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)-8-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-5-oxopentan-2-yl]disulfanyl]-5-oxooctan-2-yl]benzamide is sourced from PubChem (CID 158435202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).