(7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid

C60H89N11O23S2 — CID 159984594

About (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid

(7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid (PubChem CID 159984594) has the molecular formula C60H89N11O23S2 and a molecular weight of 1396.56 g/mol. Its IUPAC name is (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid
• PubChem CID: 159984594
• Molecular Formula: C60H89N11O23S2
• Molecular Weight: 1396.56 g/mol
• Exact Mass: 1395.56
• IUPAC Name: (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid
• SMILES: COCCOCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCOCCOC)C(=O)CC(CSSCCOC=O)C(=O)O
• InChI: InChI=1S/C60H89N11O23S2/c1-38(29-44(73)9-10-45(59(84)85)67-56(80)40-5-7-42(8-6-40)62-32-43-33-65-53-52(66-43)57(81)71-60(61)70-53)54(78)68-46(34-63-50(76)11-13-88-19-21-92-25-23-90-17-15-86-3)48(74)30-39(2)55(79)69-47(49(75)31-41(58(82)83)36-96-95-28-27-94-37-72)35-64-51(77)12-14-89-20-22-93-26-24-91-18-16-87-4/h5-8,33,37-39,41,45-47,62H,9-32,34-36H2,1-4H3,(H,63,76)(H,64,77)(H,67,80)(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,61,65,70,71,81)/t38-,39-,41?,45?,46+,47+/m1/s1
• InChIKey: CBRGOHXCIINETI-GYTCZYPXSA-N
• XLogP: -0.35
• TPSA: 481.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.56
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid?

The IUPAC name of (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid (CID 159984594) is (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid.

What is the SMILES notation for (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid?

The canonical SMILES for (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid is COCCOCCOCCOCCC(=O)NC[C@H](NC(=O)[C@H](C)CC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)C[C@@H](C)C(=O)N[C@@H](CNC(=O)CCOCCOCCOCCOC)C(=O)CC(CSSCCOC=O)C(=O)O.

What is the InChIKey of (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid?

The InChIKey is CBRGOHXCIINETI-GYTCZYPXSA-N. The full InChI is InChI=1S/C60H89N11O23S2/c1-38(29-44(73)9-10-45(59(84)85)67-56(80)40-5-7-42(8-6-40)62-32-43-33-65-53-52(66-43)57(81)71-60(61)70-53)54(78)68-46(34-63-50(76)11-13-88-19-21-92-25-23-90-17-15-86-3)48(74)30-39(2)55(79)69-47(49(75)31-41(58(82)83)36-96-95-28-27-94-37-72)35-64-51(77)12-14-89-20-22-93-26-24-91-18-16-87-4/h5-8,33,37-39,41,45-47,62H,9-32,34-36H2,1-4H3,(H,63,76)(H,64,77)(H,67,80)(H,68,78)(H,69,79)(H,82,83)(H,84,85)(H3,61,65,70,71,81)/t38-,39-,41?,45?,46+,47+/m1/s1.

What are the key properties of (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid?

(7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid has a molecular weight of 1396.56 g/mol, XLogP of -0.35, 57 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid is sourced from PubChem (CID 159984594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).