(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid

C41H52N12O12 — CID 158230708

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid (PubChem CID 158230708) has the molecular formula C41H52N12O12 and a molecular weight of 904.94 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid
• PubChem CID: 158230708
• Molecular Formula: C41H52N12O12
• Molecular Weight: 904.94 g/mol
• Exact Mass: 904.38
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCc4c(NCCCC(C(=O)O)N5CCN(CC=O)CCN(CC(=O)O)CC5)c(=O)c4=O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C41H52N12O12/c42-41-49-36-33(38(61)50-41)47-26(22-46-36)21-45-25-7-5-24(6-8-25)37(60)48-28(39(62)63)9-10-30(55)43-11-1-3-27-32(35(59)34(27)58)44-12-2-4-29(40(64)65)53-17-15-51(19-20-54)13-14-52(16-18-53)23-31(56)57/h5-8,20,22,28-29,44-45H,1-4,9-19,21,23H2,(H,43,55)(H,48,60)(H,56,57)(H,62,63)(H,64,65)(H3,42,46,49,50,61)/t28-,29?/m0/s1
• InChIKey: FFUXOLLZJSJWRC-XLTVJXRZSA-N
• XLogP: -1.94
• TPSA: 352.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.94
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid (CID 158230708) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCc4c(NCCCC(C(=O)O)N5CCN(CC=O)CCN(CC(=O)O)CC5)c(=O)c4=O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid?

The InChIKey is FFUXOLLZJSJWRC-XLTVJXRZSA-N. The full InChI is InChI=1S/C41H52N12O12/c42-41-49-36-33(38(61)50-41)47-26(22-46-36)21-45-25-7-5-24(6-8-25)37(60)48-28(39(62)63)9-10-30(55)43-11-1-3-27-32(35(59)34(27)58)44-12-2-4-29(40(64)65)53-17-15-51(19-20-54)13-14-52(16-18-53)23-31(56)57/h5-8,20,22,28-29,44-45H,1-4,9-19,21,23H2,(H,43,55)(H,48,60)(H,56,57)(H,62,63)(H,64,65)(H3,42,46,49,50,61)/t28-,29?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid has a molecular weight of 904.94 g/mol, XLogP of -1.94, 24 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 158230708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).