2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid

C38H53N13O12 — CID 167151015

About 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid

2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid (PubChem CID 167151015) has the molecular formula C38H53N13O12 and a molecular weight of 883.92 g/mol. Its IUPAC name is 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid
• PubChem CID: 167151015
• Molecular Formula: C38H53N13O12
• Molecular Weight: 883.92 g/mol
• Exact Mass: 883.39
• IUPAC Name: 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid
• SMILES: CNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C38H53N13O12/c1-39-38-46-34-33(36(61)47-38)44-26(19-43-34)18-42-25-4-2-24(3-5-25)35(60)45-27(37(62)63)6-7-28(52)40-8-9-41-29(53)20-48-10-12-49(21-30(54)55)14-16-51(23-32(58)59)17-15-50(13-11-48)22-31(56)57/h2-5,19,27,42H,6-18,20-23H2,1H3,(H,40,52)(H,41,53)(H,45,60)(H,54,55)(H,56,57)(H,58,59)(H,62,63)(H2,39,43,46,47,61)
• InChIKey: VONSONYRHNGOCX-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 345.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.92
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	10
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-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid?

The IUPAC name of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid (CID 167151015) is 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid.

What is the SMILES notation for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid?

The canonical SMILES for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid is CNc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid?

The InChIKey is VONSONYRHNGOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N13O12/c1-39-38-46-34-33(36(61)47-38)44-26(19-43-34)18-42-25-4-2-24(3-5-25)35(60)45-27(37(62)63)6-7-28(52)40-8-9-41-29(53)20-48-10-12-49(21-30(54)55)14-16-51(23-32(58)59)17-15-50(13-11-48)22-31(56)57/h2-5,19,27,42H,6-18,20-23H2,1H3,(H,40,52)(H,41,53)(H,45,60)(H,54,55)(H,56,57)(H,58,59)(H,62,63)(H2,39,43,46,47,61).

What are the key properties of 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid?

2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid has a molecular weight of 883.92 g/mol, XLogP of -2.96, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(methylamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-oxo-5-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylamino]pentanoic acid is sourced from PubChem (CID 167151015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).