(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one

C51H71N7O15 — CID 162079899

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one (PubChem CID 162079899) has the molecular formula C51H71N7O15 and a molecular weight of 1022.16 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one
• PubChem CID: 162079899
• Molecular Formula: C51H71N7O15
• Molecular Weight: 1022.16 g/mol
• Exact Mass: 1021.50
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one
• SMILES: C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOC.CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C26H40O9.C25H31N7O6/c1-5-9-33-22-26(23-34-10-6-2,24-35-11-7-3)21-25(27)8-12-29-15-16-31-19-20-32-18-17-30-14-13-28-4;1-2-11-38-12-3-4-18(33)9-10-19(24(36)37)30-22(34)15-5-7-16(8-6-15)27-13-17-14-28-21-20(29-17)23(35)32-25(26)31-21/h1-3H,8-24H2,4H3;5-8,14,19,27H,2-4,9-13H2,1H3,(H,30,34)(H,36,37)(H3,26,28,31,32,35)/t;19-/m.0/s1
• InChIKey: ZCEUYLZYIFKASX-XUUOJJPQSA-N
• XLogP: 2.63
• TPSA: 293.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.16
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one (CID 162079899) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one is C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOC.CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one?

The InChIKey is ZCEUYLZYIFKASX-XUUOJJPQSA-N. The full InChI is InChI=1S/C26H40O9.C25H31N7O6/c1-5-9-33-22-26(23-34-10-6-2,24-35-11-7-3)21-25(27)8-12-29-15-16-31-19-20-32-18-17-30-14-13-28-4;1-2-11-38-12-3-4-18(33)9-10-19(24(36)37)30-22(34)15-5-7-16(8-6-15)27-13-17-14-28-21-20(29-17)23(35)32-25(26)31-21/h1-3H,8-24H2,4H3;5-8,14,19,27H,2-4,9-13H2,1H3,(H,30,34)(H,36,37)(H3,26,28,31,32,35)/t;19-/m.0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one has a molecular weight of 1022.16 g/mol, XLogP of 2.63, 41 rotatable bonds, 5 hydrogen bond donors, and 19 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]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one is sourced from PubChem (CID 162079899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).