(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium

C51H55N12O9Re- — CID 135899526

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium (PubChem CID 135899526) has the molecular formula C51H55N12O9Re- and a molecular weight of 1166.28 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium
• PubChem CID: 135899526
• Molecular Formula: C51H55N12O9Re-
• Molecular Weight: 1166.28 g/mol
• Exact Mass: 1166.38
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)CCCCN(Cc4ccc5ccccc5n4)Cc4ccc5ccccc5n4)C(=O)[O-])cc3)nc2c(=O)[nH]1.[C-]#[O+].[Re]
• InChI: InChI=1S/C50H56N12O8.CO.Re/c51-50-60-46-45(48(66)61-50)58-39(30-55-46)29-54-36-16-14-35(15-17-36)47(65)59-42(49(67)68)20-21-44(64)53-23-26-70-28-27-69-25-22-52-43(63)11-5-6-24-62(31-37-18-12-33-7-1-3-9-40(33)56-37)32-38-19-13-34-8-2-4-10-41(34)57-38;1-2;/h1-4,7-10,12-19,30,42,54H,5-6,11,20-29,31-32H2,(H,52,63)(H,53,64)(H,59,65)(H,67,68)(H3,51,55,60,61,66);;/p-1/t42-;;/m0../s1
• InChIKey: QBLUDNHJTSVRNE-ZOFHJQSXSA-M
• XLogP: 2.73
• TPSA: 304.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.28
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium (CID 135899526) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCNC(=O)CCCCN(Cc4ccc5ccccc5n4)Cc4ccc5ccccc5n4)C(=O)[O-])cc3)nc2c(=O)[nH]1.[C-]#[O+].[Re].

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium?

The InChIKey is QBLUDNHJTSVRNE-ZOFHJQSXSA-M. The full InChI is InChI=1S/C50H56N12O8.CO.Re/c51-50-60-46-45(48(66)61-50)58-39(30-55-46)29-54-36-16-14-35(15-17-36)47(65)59-42(49(67)68)20-21-44(64)53-23-26-70-28-27-69-25-22-52-43(63)11-5-6-24-62(31-37-18-12-33-7-1-3-9-40(33)56-37)32-38-19-13-34-8-2-4-10-41(34)57-38;1-2;/h1-4,7-10,12-19,30,42,54H,5-6,11,20-29,31-32H2,(H,52,63)(H,53,64)(H,59,65)(H,67,68)(H3,51,55,60,61,66);;/p-1/t42-;;/m0../s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium has a molecular weight of 1166.28 g/mol, XLogP of 2.73, 27 rotatable bonds, 6 hydrogen bond donors, and 16 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-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoate;carbon monoxide;rhenium is sourced from PubChem (CID 135899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).