2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid

C74H103N23O22S — CID 118297818

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 118297818) has the molecular formula C74H103N23O22S and a molecular weight of 1698.84 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 118297818
• Molecular Formula: C74H103N23O22S
• Molecular Weight: 1698.84 g/mol
• Exact Mass: 1697.74
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid
• SMILES: Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)NCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](CS)C(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCNC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1
• InChI: InChI=1S/C74H103N23O22S/c75-73-92-64-62(69(111)94-73)85-42-49(87-64)40-83-47-10-6-45(7-11-47)66(108)90-51(71(113)114)14-16-55(99)78-23-25-80-57(101)18-29-96(28-3-35-118-37-39-119-38-36-117-34-2-22-77-54(98)4-1-5-59(103)89-53(44-120)68(110)82-27-33-97(31-20-60(104)105)32-21-61(106)107)30-19-58(102)81-26-24-79-56(100)17-15-52(72(115)116)91-67(109)46-8-12-48(13-9-46)84-41-50-43-86-63-65(88-50)93-74(76)95-70(63)112/h6-13,42-43,51-53,83-84,120H,1-5,14-41,44H2,(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,102)(H,82,110)(H,89,103)(H,90,108)(H,91,109)(H,104,105)(H,106,107)(H,113,114)(H,115,116)(H3,75,87,92,94,111)(H3,76,88,93,95,112)/t51?,52?,53-/m0/s1
• InChIKey: IQGMHUSBAZQACO-WHJZSGOTSA-N
• XLogP: -2.80
• TPSA: 664.43 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 60
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.84
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid (CID 118297818) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid is Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)NCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](CS)C(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCNC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid?

The InChIKey is IQGMHUSBAZQACO-WHJZSGOTSA-N. The full InChI is InChI=1S/C74H103N23O22S/c75-73-92-64-62(69(111)94-73)85-42-49(87-64)40-83-47-10-6-45(7-11-47)66(108)90-51(71(113)114)14-16-55(99)78-23-25-80-57(101)18-29-96(28-3-35-118-37-39-119-38-36-117-34-2-22-77-54(98)4-1-5-59(103)89-53(44-120)68(110)82-27-33-97(31-20-60(104)105)32-21-61(106)107)30-19-58(102)81-26-24-79-56(100)17-15-52(72(115)116)91-67(109)46-8-12-48(13-9-46)84-41-50-43-86-63-65(88-50)93-74(76)95-70(63)112/h6-13,42-43,51-53,83-84,120H,1-5,14-41,44H2,(H,77,98)(H,78,99)(H,79,100)(H,80,101)(H,81,102)(H,82,110)(H,89,103)(H,90,108)(H,91,109)(H,104,105)(H,106,107)(H,113,114)(H,115,116)(H3,75,87,92,94,111)(H3,76,88,93,95,112)/t51?,52?,53-/m0/s1.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 1698.84 g/mol, XLogP of -2.80, 60 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118297818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).