(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one

C54H71N9O11S2 — CID 159567788

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one (PubChem CID 159567788) has the molecular formula C54H71N9O11S2 and a molecular weight of 1086.35 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one
• PubChem CID: 159567788
• Molecular Formula: C54H71N9O11S2
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.47
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one
• SMILES: CCCC(=O)CCCOc1ccc(/C(C)=N/CC(=O)CCSSc2ccccn2)cc1.CCCOCCOCCOCCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C30H41N7O8.C24H30N2O3S2/c1-2-12-43-14-16-45-17-15-44-13-4-3-5-23(38)10-11-24(29(41)42)35-27(39)20-6-8-21(9-7-20)32-18-22-19-33-26-25(34-22)28(40)37-30(31)36-26;1-3-7-21(27)8-6-16-29-23-12-10-20(11-13-23)19(2)26-18-22(28)14-17-30-31-24-9-4-5-15-25-24/h6-9,19,24,32H,2-5,10-18H2,1H3,(H,35,39)(H,41,42)(H3,31,33,36,37,40);4-5,9-13,15H,3,6-8,14,16-18H2,1-2H3/b;26-19+/t24-;/m1./s1
• InChIKey: MHKPVCASONVBOE-ATFREMIVSA-N
• XLogP: 7.89
• TPSA: 289.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	7.89
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one (CID 159567788) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one is CCCC(=O)CCCOc1ccc(/C(C)=N/CC(=O)CCSSc2ccccn2)cc1.CCCOCCOCCOCCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one?

The InChIKey is MHKPVCASONVBOE-ATFREMIVSA-N. The full InChI is InChI=1S/C30H41N7O8.C24H30N2O3S2/c1-2-12-43-14-16-45-17-15-44-13-4-3-5-23(38)10-11-24(29(41)42)35-27(39)20-6-8-21(9-7-20)32-18-22-19-33-26-25(34-22)28(40)37-30(31)36-26;1-3-7-21(27)8-6-16-29-23-12-10-20(11-13-23)19(2)26-18-22(28)14-17-30-31-24-9-4-5-15-25-24/h6-9,19,24,32H,2-5,10-18H2,1H3,(H,35,39)(H,41,42)(H3,31,33,36,37,40);4-5,9-13,15H,3,6-8,14,16-18H2,1-2H3/b;26-19+/t24-;/m1./s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one has a molecular weight of 1086.35 g/mol, XLogP of 7.89, 37 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-9-[2-(2-propoxyethoxy)ethoxy]nonanoic acid;1-[4-[C-methyl-N-[2-oxo-4-(pyridin-2-yldisulfanyl)butyl]carbonimidoyl]phenoxy]heptan-4-one is sourced from PubChem (CID 159567788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).