(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

C61H75N15O13 — CID 176509474

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (PubChem CID 176509474) has the molecular formula C61H75N15O13 and a molecular weight of 1226.36 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
• PubChem CID: 176509474
• Molecular Formula: C61H75N15O13
• Molecular Weight: 1226.36 g/mol
• Exact Mass: 1225.57
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
• SMILES: COc1ccccc1CN1c2cc(-c3cnc(N4CCN(C(=O)COCCOCCOCCOCCOCCOCCn5cc(CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)[C@H](C)C4)nc3)ccc2C(=O)C1(C)C
• InChI: InChI=1S/C61H75N15O13/c1-40-36-73(60-65-32-44(33-66-60)42-11-15-48-50(31-42)76(61(2,3)54(48)78)37-43-7-5-6-8-51(43)83-4)17-18-75(40)52(77)39-89-30-29-88-28-27-87-26-25-86-24-23-85-22-21-84-20-19-74-38-46(71-72-74)14-16-49(58(81)82)68-56(79)41-9-12-45(13-10-41)63-34-47-35-64-55-53(67-47)57(80)70-59(62)69-55/h5-13,15,31-33,35,38,40,49,63H,14,16-30,34,36-37,39H2,1-4H3,(H,68,79)(H,81,82)(H3,62,64,69,70,80)/t40-,49+/m1/s1
• InChIKey: FQFXACCKBSPELX-NLKDKJTFSA-N
• XLogP: 3.60
• TPSA: 340.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.36
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (CID 176509474) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is COc1ccccc1CN1c2cc(-c3cnc(N4CCN(C(=O)COCCOCCOCCOCCOCCOCCn5cc(CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)[C@H](C)C4)nc3)ccc2C(=O)C1(C)C.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?

The InChIKey is FQFXACCKBSPELX-NLKDKJTFSA-N. The full InChI is InChI=1S/C61H75N15O13/c1-40-36-73(60-65-32-44(33-66-60)42-11-15-48-50(31-42)76(61(2,3)54(48)78)37-43-7-5-6-8-51(43)83-4)17-18-75(40)52(77)39-89-30-29-88-28-27-87-26-25-86-24-23-85-22-21-84-20-19-74-38-46(71-72-74)14-16-49(58(81)82)68-56(79)41-9-12-45(13-10-41)63-34-47-35-64-55-53(67-47)57(80)70-59(62)69-55/h5-13,15,31-33,35,38,40,49,63H,14,16-30,34,36-37,39H2,1-4H3,(H,68,79)(H,81,82)(H3,62,64,69,70,80)/t40-,49+/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid has a molecular weight of 1226.36 g/mol, XLogP of 3.60, 34 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[(2R)-4-[5-[1-[(2-methoxyphenyl)methyl]-2,2-dimethyl-3-oxoindol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 176509474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).