(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid

C42H58N12O11 — CID 136504913

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 136504913) has the molecular formula C42H58N12O11 and a molecular weight of 909.01 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 136504913
• Molecular Formula: C42H58N12O11
• Molecular Weight: 909.01 g/mol
• Exact Mass: 908.44
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: [3H]CCOCCNC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)CC[C@@H]21
• InChI: InChI=1S/C42H58N12O11/c1-2-61-16-14-45-42(60)65-25-31-29-7-9-32-34(11-8-30(29)31)54(53-52-32)15-18-63-20-22-64-21-19-62-17-13-44-35(55)12-10-33(40(58)59)49-38(56)26-3-5-27(6-4-26)46-23-28-24-47-37-36(48-28)39(57)51-41(43)50-37/h3-6,24,29-31,33,46H,2,7-23,25H2,1H3,(H,44,55)(H,45,60)(H,49,56)(H,58,59)(H3,43,47,50,51,57)/t29-,30+,31-,33-/m0/s1/i1T
• InChIKey: WUTWCZDBHINXAE-MVULFECOSA-N
• XLogP: 0.83
• TPSA: 311.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.01
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 136504913) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid is [3H]CCOCCNC(=O)OC[C@@H]1[C@@H]2CCc3c(nnn3CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)CC[C@@H]21.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is WUTWCZDBHINXAE-MVULFECOSA-N. The full InChI is InChI=1S/C42H58N12O11/c1-2-61-16-14-45-42(60)65-25-31-29-7-9-32-34(11-8-30(29)31)54(53-52-32)15-18-63-20-22-64-21-19-62-17-13-44-35(55)12-10-33(40(58)59)49-38(56)26-3-5-27(6-4-26)46-23-28-24-47-37-36(48-28)39(57)51-41(43)50-37/h3-6,24,29-31,33,46H,2,7-23,25H2,1H3,(H,44,55)(H,45,60)(H,49,56)(H,58,59)(H3,43,47,50,51,57)/t29-,30+,31-,33-/m0/s1/i1T.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 909.01 g/mol, XLogP of 0.83, 28 rotatable bonds, 7 hydrogen bond donors, and 18 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-5-[2-[2-[2-[2-[(4S,5R,6R)-5-[2-(2-tritioethoxy)ethylcarbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 136504913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).