3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid

C29H37N5O10 — CID 59889325

About 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid (PubChem CID 59889325) has the molecular formula C29H37N5O10 and a molecular weight of 615.64 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid
• PubChem CID: 59889325
• Molecular Formula: C29H37N5O10
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.25
• IUPAC Name: 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid
• SMILES: COc1ccc([C@H](CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
• InChI: InChI=1S/C29H37N5O10/c1-42-20-9-7-17(15-31-20)19(14-21(35)43-28-24(38)22(36)23(37)25(44-28)27(39)40)34-13-12-33(29(34)41)11-3-5-18-8-6-16-4-2-10-30-26(16)32-18/h6-9,15,19,22-25,28,36-38H,2-5,10-14H2,1H3,(H,30,32)(H,39,40)/t19-,22?,23?,24?,25?,28?/m0/s1
• InChIKey: SPDBMIQGQKRXEB-XYOIDBLBSA-N
• XLogP: 0.08
• TPSA: 204.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid (CID 59889325) is 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid is COc1ccc([C@H](CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1.

What is the InChIKey of 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid?

The InChIKey is SPDBMIQGQKRXEB-XYOIDBLBSA-N. The full InChI is InChI=1S/C29H37N5O10/c1-42-20-9-7-17(15-31-20)19(14-21(35)43-28-24(38)22(36)23(37)25(44-28)27(39)40)34-13-12-33(29(34)41)11-3-5-18-8-6-16-4-2-10-30-26(16)32-18/h6-9,15,19,22-25,28,36-38H,2-5,10-14H2,1H3,(H,30,32)(H,39,40)/t19-,22?,23?,24?,25?,28?/m0/s1.

What are the key properties of 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 615.64 g/mol, XLogP of 0.08, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 59889325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).