2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C39H55N11O12 — CID 159569925

About 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 159569925) has the molecular formula C39H55N11O12 and a molecular weight of 869.93 g/mol. Its IUPAC name is 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 159569925
• Molecular Formula: C39H55N11O12
• Molecular Weight: 869.93 g/mol
• Exact Mass: 869.40
• IUPAC Name: 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: COC(=O)[C@H](CCC(=O)CCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C39H55N11O12/c1-60-38(59)30(45-36(57)26-4-6-27(7-5-26)42-21-28-22-43-35-34(44-28)37(58)47-39(40)46-35)9-8-29(51)3-2-17-61-19-20-62-18-10-41-31(52)23-48-11-13-49(24-32(53)54)15-16-50(14-12-48)25-33(55)56/h4-7,22,30,42H,2-3,8-21,23-25H2,1H3,(H,41,52)(H,45,57)(H,53,54)(H,55,56)(H3,40,43,46,47,58)/t30-/m0/s1
• InChIKey: UQVOONHUGDKIPZ-PMERELPUSA-N
• XLogP: -1.45
• TPSA: 313.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.93
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 159569925) is 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is COC(=O)[C@H](CCC(=O)CCCOCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is UQVOONHUGDKIPZ-PMERELPUSA-N. The full InChI is InChI=1S/C39H55N11O12/c1-60-38(59)30(45-36(57)26-4-6-27(7-5-26)42-21-28-22-43-35-34(44-28)37(58)47-39(40)46-35)9-8-29(51)3-2-17-61-19-20-62-18-10-41-31(52)23-48-11-13-49(24-32(53)54)15-16-50(14-12-48)25-33(55)56/h4-7,22,30,42H,2-3,8-21,23-25H2,1H3,(H,41,52)(H,45,57)(H,53,54)(H,55,56)(H3,40,43,46,47,58)/t30-/m0/s1.

What are the key properties of 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 869.93 g/mol, XLogP of -1.45, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 159569925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).