(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C39H51N3O7 — CID 163178772

About (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 163178772) has the molecular formula C39H51N3O7 and a molecular weight of 673.85 g/mol. Its IUPAC name is (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• PubChem CID: 163178772
• Molecular Formula: C39H51N3O7
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.37
• IUPAC Name: (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
• SMILES: COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)[C@@]2(C3=CCNC(N)=C3)CCC[C@@H]2Cc2ccc[nH]2)ccc1O
• InChI: InChI=1S/C39H51N3O7/c1-24(2)23-49-35-20-26(18-33(46)38(35)47)10-13-32(45)37(31(44)12-9-25-8-11-30(43)34(19-25)48-3)39(28-14-17-42-36(40)22-28)15-4-6-27(39)21-29-7-5-16-41-29/h5,7-8,11,14,16,18-20,22,24,27,31,37,41-44,46-47H,4,6,9-10,12-13,15,17,21,23,40H2,1-3H3/t27-,31-,37-,39+/m1/s1
• InChIKey: YHLKQIXRRMLUMK-ZIIRDRSTSA-N
• XLogP: 5.65
• TPSA: 170.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The IUPAC name of (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 163178772) is (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

What is the SMILES notation for (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The canonical SMILES for (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)[C@@]2(C3=CCNC(N)=C3)CCC[C@@H]2Cc2ccc[nH]2)ccc1O.

What is the InChIKey of (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

The InChIKey is YHLKQIXRRMLUMK-ZIIRDRSTSA-N. The full InChI is InChI=1S/C39H51N3O7/c1-24(2)23-49-35-20-26(18-33(46)38(35)47)10-13-32(45)37(31(44)12-9-25-8-11-30(43)34(19-25)48-3)39(28-14-17-42-36(40)22-28)15-4-6-27(39)21-29-7-5-16-41-29/h5,7-8,11,14,16,18-20,22,24,27,31,37,41-44,46-47H,4,6,9-10,12-13,15,17,21,23,40H2,1-3H3/t27-,31-,37-,39+/m1/s1.

What are the key properties of (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?

(4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 673.85 g/mol, XLogP of 5.65, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(1R,2R)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-[3,4-dihydroxy-5-(2-methylpropoxy)phenyl]-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 163178772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).