2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C35H48N12O9 — CID 137128130

About 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 137128130) has the molecular formula C35H48N12O9 and a molecular weight of 780.84 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 137128130
• Molecular Formula: C35H48N12O9
• Molecular Weight: 780.84 g/mol
• Exact Mass: 780.37
• IUPAC Name: 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NCCCC(=O)NCCNC(=O)CCC(C=O)N4CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C35H48N12O9/c36-35-43-32-31(34(56)44-35)42-25(19-41-32)18-40-24-5-3-23(4-6-24)33(55)39-9-1-2-27(49)37-10-11-38-28(50)8-7-26(22-48)47-16-14-45(20-29(51)52)12-13-46(15-17-47)21-30(53)54/h3-6,19,22,26,40H,1-2,7-18,20-21H2,(H,37,49)(H,38,50)(H,39,55)(H,51,52)(H,53,54)(H3,36,41,43,44,56)
• InChIKey: IECRPCLZZYABEV-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 298.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.84
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 137128130) is 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is Nc1nc2ncc(CNc3ccc(C(=O)NCCCC(=O)NCCNC(=O)CCC(C=O)N4CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is IECRPCLZZYABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N12O9/c36-35-43-32-31(34(56)44-35)42-25(19-41-32)18-40-24-5-3-23(4-6-24)33(55)39-9-1-2-27(49)37-10-11-38-28(50)8-7-26(22-48)47-16-14-45(20-29(51)52)12-13-46(15-17-47)21-30(53)54/h3-6,19,22,26,40H,1-2,7-18,20-21H2,(H,37,49)(H,38,50)(H,39,55)(H,51,52)(H,53,54)(H3,36,41,43,44,56).

What are the key properties of 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 780.84 g/mol, XLogP of -1.91, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]ethylamino]-1,5-dioxopentan-2-yl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 137128130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).