4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide

C68H86N8O11S2 — CID 158096451

About 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide (PubChem CID 158096451) has the molecular formula C68H86N8O11S2 and a molecular weight of 1255.61 g/mol. Its IUPAC name is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide
• PubChem CID: 158096451
• Molecular Formula: C68H86N8O11S2
• Molecular Weight: 1255.61 g/mol
• Exact Mass: 1254.59
• IUPAC Name: 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCC(C)(C)SSCCCC(=O)CCCCCCCC(=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/C68H86N8O11S2/c1-45(2)63(82)73-66-72-62-61(65(84)74-66)71-52(41-69-62)42-75(47(4)77)53-30-24-48(25-31-53)64(83)70-46(3)23-32-56(79)21-16-11-9-10-15-20-55(78)22-17-39-88-89-67(5,6)38-37-60(81)76-43-57(80)40-54(76)44-87-68(49-18-13-12-14-19-49,50-26-33-58(85-7)34-27-50)51-28-35-59(86-8)36-29-51/h12-14,18-19,24-31,33-36,41,45-46,54,57,80H,9-11,15-17,20-23,32,37-40,42-44H2,1-8H3,(H,70,83)(H2,69,72,73,74,82,84)/t46-,54+,57-/m1/s1
• InChIKey: FWGGFCYGSAUBAQ-RFDKZKIRSA-N
• XLogP: 11.34
• TPSA: 252.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.61
LogP ≤ 5	11.34
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)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide?

The IUPAC name of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide (CID 158096451) is 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide.

What is the SMILES notation for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide?

The canonical SMILES for 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCC(C)(C)SSCCCC(=O)CCCCCCCC(=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)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide?

The InChIKey is FWGGFCYGSAUBAQ-RFDKZKIRSA-N. The full InChI is InChI=1S/C68H86N8O11S2/c1-45(2)63(82)73-66-72-62-61(65(84)74-66)71-52(41-69-62)42-75(47(4)77)53-30-24-48(25-31-53)64(83)70-46(3)23-32-56(79)21-16-11-9-10-15-20-55(78)22-17-39-88-89-67(5,6)38-37-60(81)76-43-57(80)40-54(76)44-87-68(49-18-13-12-14-19-49,50-26-33-58(85-7)34-27-50)51-28-35-59(86-8)36-29-51/h12-14,18-19,24-31,33-36,41,45-46,54,57,80H,9-11,15-17,20-23,32,37-40,42-44H2,1-8H3,(H,70,83)(H2,69,72,73,74,82,84)/t46-,54+,57-/m1/s1.

What are the key properties of 4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide?

4-[acetyl-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]-N-[(2R)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide has a molecular weight of 1255.61 g/mol, XLogP of 11.34, 35 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)-16-[[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5,13-dioxohexadecan-2-yl]benzamide is sourced from PubChem (CID 158096451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).