(5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one

C32H42N4O7 — CID 163179196

About (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 163179196) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 163179196
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
• SMILES: CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OCN2C=C3C(Cc4cc(C(N)N)ccc4CO)=CN=C3C2)c(O)cc1O
• InChI: InChI=1S/C32H42N4O7/c1-2-3-24(38)11-26(40)12-25(39)7-6-19-10-31(30(42)13-29(19)41)43-18-36-15-27-23(14-35-28(27)16-36)9-22-8-20(32(33)34)4-5-21(22)17-37/h4-5,8,10,13-15,24,26,32,37-38,40-42H,2-3,6-7,9,11-12,16-18,33-34H2,1H3/t24-,26+/m0/s1
• InChIKey: YLDQUNJGTRJNFX-AZGAKELHSA-N
• XLogP: 2.43
• TPSA: 195.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The IUPAC name of (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 163179196) is (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one.

What is the SMILES notation for (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The canonical SMILES for (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OCN2C=C3C(Cc4cc(C(N)N)ccc4CO)=CN=C3C2)c(O)cc1O.

What is the InChIKey of (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

The InChIKey is YLDQUNJGTRJNFX-AZGAKELHSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-2-3-24(38)11-26(40)12-25(39)7-6-19-10-31(30(42)13-29(19)41)43-18-36-15-27-23(14-35-28(27)16-36)9-22-8-20(32(33)34)4-5-21(22)17-37/h4-5,8,10,13-15,24,26,32,37-38,40-42H,2-3,6-7,9,11-12,16-18,33-34H2,1H3/t24-,26+/m0/s1.

What are the key properties of (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?

(5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 594.71 g/mol, XLogP of 2.43, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-1-[5-[[3-[[5-(diaminomethyl)-2-(hydroxymethyl)phenyl]methyl]-6H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163179196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).