4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide

C85H117N10O14PS2 — CID 158793698

About 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide (PubChem CID 158793698) has the molecular formula C85H117N10O14PS2 and a molecular weight of 1598.03 g/mol. Its IUPAC name is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide.

Molecular Properties

• Compound Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide
• PubChem CID: 158793698
• Molecular Formula: C85H117N10O14PS2
• Molecular Weight: 1598.03 g/mol
• Exact Mass: 1596.79
• IUPAC Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide
• SMILES: O=C=O.[C-]#[N+]CCOP(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)N(C(C)C)C(C)C
• InChI: InChI=1S/C84H117N10O12PS2.CO2/c1-60(2)80(99)90-83-89-79-78(82(101)91-83)88-69(56-86-79)57-92(64(8)95)70-44-38-65(39-45-70)81(100)87-63(7)37-46-73(97)34-28-23-21-19-17-15-13-12-14-16-18-20-22-27-33-72(96)35-29-53-108-109-54-30-36-77(98)93-58-76(106-107(105-52-51-85-9)94(61(3)4)62(5)6)55-71(93)59-104-84(66-31-25-24-26-32-66,67-40-47-74(102-10)48-41-67)68-42-49-75(103-11)50-43-68;2-1-3/h24-26,31-32,38-45,47-50,56,60-63,71,76H,12-23,27-30,33-37,46,51-55,57-59H2,1-8,10-11H3,(H,87,100)(H2,86,89,90,91,99,101);/t63-,71+,76-,107?;/m1./s1
• InChIKey: ISPFIHZSYOHXHQ-ZDOMYVDZSA-N
• XLogP: 16.79
• TPSA: 292.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.03
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide?

The IUPAC name of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide (CID 158793698) is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide.

What is the SMILES notation for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide?

The canonical SMILES for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide is O=C=O.[C-]#[N+]CCOP(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)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)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide?

The InChIKey is ISPFIHZSYOHXHQ-ZDOMYVDZSA-N. The full InChI is InChI=1S/C84H117N10O12PS2.CO2/c1-60(2)80(99)90-83-89-79-78(82(101)91-83)88-69(56-86-79)57-92(64(8)95)70-44-38-65(39-45-70)81(100)87-63(7)37-46-73(97)34-28-23-21-19-17-15-13-12-14-16-18-20-22-27-33-72(96)35-29-53-108-109-54-30-36-77(98)93-58-76(106-107(105-52-51-85-9)94(61(3)4)62(5)6)55-71(93)59-104-84(66-31-25-24-26-32-66,67-40-47-74(102-10)48-41-67)68-42-49-75(103-11)50-43-68;2-1-3/h24-26,31-32,38-45,47-50,56,60-63,71,76H,12-23,27-30,33-37,46,51-55,57-59H2,1-8,10-11H3,(H,87,100)(H2,86,89,90,91,99,101);/t63-,71+,76-,107?;/m1./s1.

What are the key properties of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide?

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-25-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide has a molecular weight of 1598.03 g/mol, XLogP of 16.79, 52 rotatable bonds, 3 hydrogen bond donors, and 20 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-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]-5,22-dioxopentacosan-2-yl]benzamide;carbon dioxide is sourced from PubChem (CID 158793698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).