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

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).