methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate

C69H102N20O15S — CID 118551294

About methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate

methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate (PubChem CID 118551294) has the molecular formula C69H102N20O15S and a molecular weight of 1483.77 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate
• PubChem CID: 118551294
• Molecular Formula: C69H102N20O15S
• Molecular Weight: 1483.77 g/mol
• Exact Mass: 1482.76
• IUPAC Name: methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(=O)NCCCCCN(CCCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC)CCOCCOCCNC(=O)CCOCCOCCOCCOCCS)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C69H102N20O15S/c1-87(45-49-43-77-62-58(79-49)60(70)83-68(72)85-62)51-15-11-47(12-16-51)64(93)81-53(66(95)97-3)19-21-55(90)74-24-7-5-9-27-89(29-32-101-35-34-100-31-26-76-57(92)23-30-99-33-36-102-37-38-103-39-40-104-41-42-105)28-10-6-8-25-75-56(91)22-20-54(67(96)98-4)82-65(94)48-13-17-52(18-14-48)88(2)46-50-44-78-63-59(80-50)61(71)84-69(73)86-63/h11-18,43-44,53-54,105H,5-10,19-42,45-46H2,1-4H3,(H,74,90)(H,75,91)(H,76,92)(H,81,93)(H,82,94)(H4,70,72,77,83,85)(H4,71,73,78,84,86)/t53-,54-/m0/s1
• InChIKey: VBFPYLZLJFJCDI-PJYGOTMFSA-N
• XLogP: 1.97
• TPSA: 470.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 53
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.77
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	10
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 methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate (CID 118551294) is methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)NCCCCCN(CCCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OC)CCOCCOCCNC(=O)CCOCCOCCOCCOCCS)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate?

The InChIKey is VBFPYLZLJFJCDI-PJYGOTMFSA-N. The full InChI is InChI=1S/C69H102N20O15S/c1-87(45-49-43-77-62-58(79-49)60(70)83-68(72)85-62)51-15-11-47(12-16-51)64(93)81-53(66(95)97-3)19-21-55(90)74-24-7-5-9-27-89(29-32-101-35-34-100-31-26-76-57(92)23-30-99-33-36-102-37-38-103-39-40-104-41-42-105)28-10-6-8-25-75-56(91)22-20-54(67(96)98-4)82-65(94)48-13-17-52(18-14-48)88(2)46-50-44-78-63-59(80-50)61(71)84-69(73)86-63/h11-18,43-44,53-54,105H,5-10,19-42,45-46H2,1-4H3,(H,74,90)(H,75,91)(H,76,92)(H,81,93)(H,82,94)(H4,70,72,77,83,85)(H4,71,73,78,84,86)/t53-,54-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate?

methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate has a molecular weight of 1483.77 g/mol, XLogP of 1.97, 53 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[5-[5-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]pentyl-[2-[2-[2-[3-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-5-oxopentanoate is sourced from PubChem (CID 118551294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).