2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid

C35H43N11O9S2 — CID 135627045

About 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid

2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid (PubChem CID 135627045) has the molecular formula C35H43N11O9S2 and a molecular weight of 825.93 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid
• PubChem CID: 135627045
• Molecular Formula: C35H43N11O9S2
• Molecular Weight: 825.93 g/mol
• Exact Mass: 825.27
• IUPAC Name: 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCCCNC(=O)OCCNCCSSc4ccccn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C35H43N11O9S2/c36-34-45-29-28(31(49)46-34)42-23(20-41-29)19-40-22-9-7-21(8-10-22)30(48)44-25(33(52)53)11-12-26(47)43-24(32(50)51)5-1-3-14-39-35(54)55-17-15-37-16-18-56-57-27-6-2-4-13-38-27/h2,4,6-10,13,20,24-25,37,40H,1,3,5,11-12,14-19H2,(H,39,54)(H,43,47)(H,44,48)(H,50,51)(H,52,53)(H3,36,41,45,46,49)
• InChIKey: NMVLBMIAHPHICL-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 305.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.93
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid?

The IUPAC name of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid (CID 135627045) is 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid.

What is the SMILES notation for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid?

The canonical SMILES for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCCCNC(=O)OCCNCCSSc4ccccn4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid?

The InChIKey is NMVLBMIAHPHICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N11O9S2/c36-34-45-29-28(31(49)46-34)42-23(20-41-29)19-40-22-9-7-21(8-10-22)30(48)44-25(33(52)53)11-12-26(47)43-24(32(50)51)5-1-3-14-39-35(54)55-17-15-37-16-18-56-57-27-6-2-4-13-38-27/h2,4,6-10,13,20,24-25,37,40H,1,3,5,11-12,14-19H2,(H,39,54)(H,43,47)(H,44,48)(H,50,51)(H,52,53)(H3,36,41,45,46,49).

What are the key properties of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid?

2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid has a molecular weight of 825.93 g/mol, XLogP of 1.76, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 135627045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).