2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid

C37H48N12O15S — CID 144610518

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid (PubChem CID 144610518) has the molecular formula C37H48N12O15S and a molecular weight of 932.93 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid
• PubChem CID: 144610518
• Molecular Formula: C37H48N12O15S
• Molecular Weight: 932.93 g/mol
• Exact Mass: 932.31
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid
• SMILES: CCNC(=O)CCC(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)NC(CC(=O)NCC(=O)NC(CCNC(=O)CCC(=O)O)C(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C31H37N11O12S.C6H11NO3/c32-31-41-25-24(28(50)42-31)37-16(11-36-25)10-34-15-3-1-14(2-4-15)26(48)39-18(29(51)52)9-21(44)35-12-22(45)38-17(27(49)40-19(13-55)30(53)54)7-8-33-20(43)5-6-23(46)47;1-2-7-5(8)3-4-6(9)10/h1-4,11,17-19,34,55H,5-10,12-13H2,(H,33,43)(H,35,44)(H,38,45)(H,39,48)(H,40,49)(H,46,47)(H,51,52)(H,53,54)(H3,32,36,41,42,50);2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: XMQISUCZIUTPOC-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 433.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.93
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid (CID 144610518) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid is CCNC(=O)CCC(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)NC(CC(=O)NCC(=O)NC(CCNC(=O)CCC(=O)O)C(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid?

The InChIKey is XMQISUCZIUTPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N11O12S.C6H11NO3/c32-31-41-25-24(28(50)42-31)37-16(11-36-25)10-34-15-3-1-14(2-4-15)26(48)39-18(29(51)52)9-21(44)35-12-22(45)38-17(27(49)40-19(13-55)30(53)54)7-8-33-20(43)5-6-23(46)47;1-2-7-5(8)3-4-6(9)10/h1-4,11,17-19,34,55H,5-10,12-13H2,(H,33,43)(H,35,44)(H,38,45)(H,39,48)(H,40,49)(H,46,47)(H,51,52)(H,53,54)(H3,32,36,41,42,50);2-4H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid has a molecular weight of 932.93 g/mol, XLogP of -3.06, 25 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[[2-[[4-(3-carboxypropanoylamino)-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid;4-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 144610518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).