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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (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
SMILESCOC(=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
InChIInChI=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
InChIKeyVBFPYLZLJFJCDI-PJYGOTMFSA-N
MW1483.77 g/mol
LogP1.97
Rot. Bonds53
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 118551294 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.