3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid

C38H44N4O13 — CID 163151844

About 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 163151844) has the molecular formula C38H44N4O13 and a molecular weight of 764.79 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 163151844
• Molecular Formula: C38H44N4O13
• Molecular Weight: 764.79 g/mol
• Exact Mass: 764.29
• IUPAC Name: 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OC)OC1c3c(CN4C=C5N=CC=C5C4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCCC3)C21
• InChI: InChI=1S/C38H44N4O13/c1-49-22-6-5-20-27-33(53-31(20)32(22)50-2)26-18(15-42-14-17-7-10-41-21(17)16-42)11-19(12-23(26)55-38(27)8-3-4-9-38)51-37-30(48)28(46)29(47)34(54-37)35(36(39)40)52-25(45)13-24(43)44/h5-7,10-12,16,27-30,33-37,46-48H,3-4,8-9,13-15,39-40H2,1-2H3,(H,43,44)
• InChIKey: NQDGVFDIUDOWMD-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 247.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid (CID 163151844) is 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)OC1c3c(CN4C=C5N=CC=C5C4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC3(CCCC3)C21.

What is the InChIKey of 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is NQDGVFDIUDOWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O13/c1-49-22-6-5-20-27-33(53-31(20)32(22)50-2)26-18(15-42-14-17-7-10-41-21(17)16-42)11-19(12-23(26)55-38(27)8-3-4-9-38)51-37-30(48)28(46)29(47)34(54-37)35(36(39)40)52-25(45)13-24(43)44/h5-7,10-12,16,27-30,33-37,46-48H,3-4,8-9,13-15,39-40H2,1-2H3,(H,43,44).

What are the key properties of 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid?

3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 764.79 g/mol, XLogP of 1.11, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163151844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).