5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C55H61N11O13S — CID 139441121

About 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 139441121) has the molecular formula C55H61N11O13S and a molecular weight of 1116.22 g/mol. Its IUPAC name is 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 139441121
• Molecular Formula: C55H61N11O13S
• Molecular Weight: 1116.22 g/mol
• Exact Mass: 1115.42
• IUPAC Name: 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(C)(CCOCCOC(C)(C)CCC(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C55H61N11O13S/c1-54(2,66-44(70)16-15-40(51(75)76)63-48(71)30-5-7-31(8-6-30)59-28-33-29-60-47-46(61-33)49(72)65-52(56)64-47)19-22-77-23-24-78-55(3,4)18-17-43(69)57-20-21-58-53(80)62-32-9-12-36(39(25-32)50(73)74)45-37-13-10-34(67)26-41(37)79-42-27-35(68)11-14-38(42)45/h5-14,25-27,29,40,59,67H,15-24,28H2,1-4H3,(H,57,69)(H,63,71)(H,66,70)(H,73,74)(H,75,76)(H2,58,62,80)(H3,56,60,64,65,72)/t40-/m0/s1
• InChIKey: NHIRWPFQDOVYCG-FAIXQHPJSA-N
• XLogP: 5.13
• TPSA: 364.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.22
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 139441121) is 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(C)(CCOCCOC(C)(C)CCC(=O)NCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NHIRWPFQDOVYCG-FAIXQHPJSA-N. The full InChI is InChI=1S/C55H61N11O13S/c1-54(2,66-44(70)16-15-40(51(75)76)63-48(71)30-5-7-31(8-6-30)59-28-33-29-60-47-46(61-33)49(72)65-52(56)64-47)19-22-77-23-24-78-55(3,4)18-17-43(69)57-20-21-58-53(80)62-32-9-12-36(39(25-32)50(73)74)45-37-13-10-34(67)26-41(37)79-42-27-35(68)11-14-38(42)45/h5-14,25-27,29,40,59,67H,15-24,28H2,1-4H3,(H,57,69)(H,63,71)(H,66,70)(H,73,74)(H,75,76)(H2,58,62,80)(H3,56,60,64,65,72)/t40-/m0/s1.

What are the key properties of 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1116.22 g/mol, XLogP of 5.13, 26 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[2-[3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutoxy]ethoxy]-4-methylpentanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 139441121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).