2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid

C44H49FN12O17 — CID 135992931

About 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid

2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid (PubChem CID 135992931) has the molecular formula C44H49FN12O17 and a molecular weight of 1036.94 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid
• PubChem CID: 135992931
• Molecular Formula: C44H49FN12O17
• Molecular Weight: 1036.94 g/mol
• Exact Mass: 1036.33
• IUPAC Name: 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCNC(=O)c4ccc(F)cc4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C44H49FN12O17/c45-22-8-4-20(5-9-22)36(65)47-14-2-1-3-25(42(71)72)53-39(68)28(16-32(61)62)55-40(69)29(17-33(63)64)54-38(67)27(15-31(59)60)51-30(58)13-12-26(43(73)74)52-37(66)21-6-10-23(11-7-21)48-18-24-19-49-35-34(50-24)41(70)57-44(46)56-35/h4-11,19,25-29,48H,1-3,12-18H2,(H,47,65)(H,51,58)(H,52,66)(H,53,68)(H,54,67)(H,55,69)(H,59,60)(H,61,62)(H,63,64)(H,71,72)(H,73,74)(H3,46,49,56,57,70)
• InChIKey: BNYQKUPMIZWHRC-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 470.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.94
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid (CID 135992931) is 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCNC(=O)c4ccc(F)cc4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

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

The InChIKey is BNYQKUPMIZWHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN12O17/c45-22-8-4-20(5-9-22)36(65)47-14-2-1-3-25(42(71)72)53-39(68)28(16-32(61)62)55-40(69)29(17-33(63)64)54-38(67)27(15-31(59)60)51-30(58)13-12-26(43(73)74)52-37(66)21-6-10-23(11-7-21)48-18-24-19-49-35-34(50-24)41(70)57-44(46)56-35/h4-11,19,25-29,48H,1-3,12-18H2,(H,47,65)(H,51,58)(H,52,66)(H,53,68)(H,54,67)(H,55,69)(H,59,60)(H,61,62)(H,63,64)(H,71,72)(H,73,74)(H3,46,49,56,57,70).

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

2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid has a molecular weight of 1036.94 g/mol, XLogP of -1.94, 29 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 135992931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).