2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C68H76N14O14 — CID 58886710

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 58886710) has the molecular formula C68H76N14O14 and a molecular weight of 1313.44 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 58886710
• Molecular Formula: C68H76N14O14
• Molecular Weight: 1313.44 g/mol
• Exact Mass: 1312.57
• IUPAC Name: 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: COC1[C@H](N(C)C(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)cc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
• InChI: InChI=1S/C68H76N14O14/c1-68-59(90-4)50(35-52(96-68)81-48-11-7-5-9-44(48)54-55-46(37-74-64(55)86)53-45-10-6-8-12-49(45)82(68)58(53)57(54)81)80(3)65(87)41-15-13-39(14-16-41)62(84)72-24-26-92-28-30-94-32-34-95-33-31-93-29-27-91-25-23-71-51(83)22-21-47(66(88)89)76-63(85)40-17-19-43(20-18-40)79(2)38-42-36-73-61-56(75-42)60(69)77-67(70)78-61/h5-20,36,47,50,52,59H,21-35,37-38H2,1-4H3,(H,71,83)(H,72,84)(H,74,86)(H,76,85)(H,88,89)(H4,69,70,73,77,78)/t47?,50-,52-,59?,68+/m1/s1
• InChIKey: VUVJNLLYCCQKFA-GCLFADHBSA-N
• XLogP: 5.03
• TPSA: 355.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 58886710) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is COC1[C@H](N(C)C(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)c3ccc(N(C)Cc4cnc5nc(N)nc(N)c5n4)cc3)C(=O)O)cc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.

What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is VUVJNLLYCCQKFA-GCLFADHBSA-N. The full InChI is InChI=1S/C68H76N14O14/c1-68-59(90-4)50(35-52(96-68)81-48-11-7-5-9-44(48)54-55-46(37-74-64(55)86)53-45-10-6-8-12-49(45)82(68)58(53)57(54)81)80(3)65(87)41-15-13-39(14-16-41)62(84)72-24-26-92-28-30-94-32-34-95-33-31-93-29-27-91-25-23-71-51(83)22-21-47(66(88)89)76-63(85)40-17-19-43(20-18-40)79(2)38-42-36-73-61-56(75-42)60(69)77-67(70)78-61/h5-20,36,47,50,52,59H,21-35,37-38H2,1-4H3,(H,71,83)(H,72,84)(H,74,86)(H,76,85)(H,88,89)(H4,69,70,73,77,78)/t47?,50-,52-,59?,68+/m1/s1.

What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1313.44 g/mol, XLogP of 5.03, 31 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).