2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid
C44H65N9O9 — CID 156542359
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCCc2cc(CC(C)NC(C(=O)O)C3(O)CCN(C(=O)CCCc4ccc5c(n4)NCCC5)CC3)c3c(n2)NCCC3)CC1
InChIInChI=1S/C44H65N9O9/c1-28(48-36(40(56)57)43(61)15-22-52(23-16-43)35(55)12-5-10-32-14-13-30-8-6-20-45-38(30)50-32)26-31-27-33(51-39-34(31)11-7-21-46-39)9-3-4-19-47-42(60)53-24-17-44(62,18-25-53)37(41(58)59)49-29(2)54/h13-14,27-28,36-37,48,61-62H,3-12,15-26H2,1-2H3,(H,45,50)(H,46,51)(H,47,60)(H,49,54)(H,56,57)(H,58,59)
InChIKeyWJWQUYKZKYLZQT-UHFFFAOYSA-N
MW864.06 g/mol
LogP1.99
Rot. Bonds18
About 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid
2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid (PubChem CID 156542359) has the molecular formula C44H65N9O9 and a molecular weight of 864.06 g/mol. Its IUPAC name is 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid |
|---|---|
| PubChem CID | 156542359 |
| Molecular Formula | C44H65N9O9 |
| Molecular Weight | 864.06 g/mol |
| Exact Mass | 863.49 |
| IUPAC Name | 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid |
| SMILES | CC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCCc2cc(CC(C)NC(C(=O)O)C3(O)CCN(C(=O)CCCc4ccc5c(n4)NCCC5)CC3)c3c(n2)NCCC3)CC1 |
| InChI | InChI=1S/C44H65N9O9/c1-28(48-36(40(56)57)43(61)15-22-52(23-16-43)35(55)12-5-10-32-14-13-30-8-6-20-45-38(30)50-32)26-31-27-33(51-39-34(31)11-7-21-46-39)9-3-4-19-47-42(60)53-24-17-44(62,18-25-53)37(41(58)59)49-29(2)54/h13-14,27-28,36-37,48,61-62H,3-12,15-26H2,1-2H3,(H,45,50)(H,46,51)(H,47,60)(H,49,54)(H,56,57)(H,58,59) |
| InChIKey | WJWQUYKZKYLZQT-UHFFFAOYSA-N |
| XLogP | 1.99 |
| TPSA | 258.68 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 864.06 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid (CID 156542359) is 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid is CC(=O)NC(C(=O)O)C1(O)CCN(C(=O)NCCCCc2cc(CC(C)NC(C(=O)O)C3(O)CCN(C(=O)CCCc4ccc5c(n4)NCCC5)CC3)c3c(n2)NCCC3)CC1.
What is the InChIKey of 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid?
The InChIKey is WJWQUYKZKYLZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N9O9/c1-28(48-36(40(56)57)43(61)15-22-52(23-16-43)35(55)12-5-10-32-14-13-30-8-6-20-45-38(30)50-32)26-31-27-33(51-39-34(31)11-7-21-46-39)9-3-4-19-47-42(60)53-24-17-44(62,18-25-53)37(41(58)59)49-29(2)54/h13-14,27-28,36-37,48,61-62H,3-12,15-26H2,1-2H3,(H,45,50)(H,46,51)(H,47,60)(H,49,54)(H,56,57)(H,58,59).
What are the key properties of 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid?
2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid has a molecular weight of 864.06 g/mol, XLogP of 1.99, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[[4-[acetamido(carboxy)methyl]-4-hydroxypiperidine-1-carbonyl]amino]butyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl]propan-2-ylamino]-2-[4-hydroxy-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 156542359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156542359 — identifiers, structure, computed properties (public domain)
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