2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C43H55N15O19S2 — CID 140546014

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 140546014) has the molecular formula C43H55N15O19S2 and a molecular weight of 1151.14 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 140546014
• Molecular Formula: C43H55N15O19S2
• Molecular Weight: 1151.14 g/mol
• Exact Mass: 1150.33
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [2H]C(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C43H55N15O19S2/c44-42(45)47-9-1-2-22(35(68)54-25(13-30(63)64)37(70)55-26(14-31(65)66)38(71)56-27(41(75)76)17-79-78-11-10-77-18-59)52-36(69)24(12-29(61)62)51-28(60)8-7-23(40(73)74)53-34(67)19-3-5-20(6-4-19)48-15-21-16-49-33-32(50-21)39(72)58-43(46)57-33/h3-6,16,18,22-27,48H,1-2,7-15,17H2,(H,51,60)(H,52,69)(H,53,67)(H,54,68)(H,55,70)(H,56,71)(H,61,62)(H,63,64)(H,65,66)(H,73,74)(H,75,76)(H4,44,45,47)(H3,46,49,57,58,72)/i18D
• InChIKey: HLVBVYSSGWSEDA-VAAKKRCDSA-N
• XLogP: -4.59
• TPSA: 561.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.14
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 140546014) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [2H]C(=O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HLVBVYSSGWSEDA-VAAKKRCDSA-N. The full InChI is InChI=1S/C43H55N15O19S2/c44-42(45)47-9-1-2-22(35(68)54-25(13-30(63)64)37(70)55-26(14-31(65)66)38(71)56-27(41(75)76)17-79-78-11-10-77-18-59)52-36(69)24(12-29(61)62)51-28(60)8-7-23(40(73)74)53-34(67)19-3-5-20(6-4-19)48-15-21-16-49-33-32(50-21)39(72)58-43(46)57-33/h3-6,16,18,22-27,48H,1-2,7-15,17H2,(H,51,60)(H,52,69)(H,53,67)(H,54,68)(H,55,70)(H,56,71)(H,61,62)(H,63,64)(H,65,66)(H,73,74)(H,75,76)(H4,44,45,47)(H3,46,49,57,58,72)/i18D.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1151.14 g/mol, XLogP of -4.59, 35 rotatable bonds, 16 hydrogen bond donors, and 22 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]-5-[[3-carboxy-1-[[1-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(2-deuteriocarbonyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 140546014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).