(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C37H51N4O5+ — CID 163151495

About (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163151495) has the molecular formula C37H51N4O5+ and a molecular weight of 631.84 g/mol. Its IUPAC name is (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
• PubChem CID: 163151495
• Molecular Formula: C37H51N4O5+
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.39
• IUPAC Name: (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
• SMILES: CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C([C@]4(c5cccc(C(N)N)c5)CC[C@H](CCO)C4)=CN=C3C2)c1
• InChI: InChI=1S/C37H50N4O5/c1-2-3-4-8-29(43)19-30(44)11-9-25-10-12-34(45)35(17-25)46-24-41-22-31-32(21-40-33(31)23-41)37(15-13-26(20-37)14-16-42)28-7-5-6-27(18-28)36(38)39/h5-7,10,12,17-18,21-22,26,29,36,42-43,45H,2-4,8-9,11,13-16,19-20,23-24,38-39H2,1H3/p+1/t26-,29-,37-/m1/s1
• InChIKey: NMNFBLOKRSITDV-BOSNBBGZSA-O
• XLogP: 3.72
• TPSA: 155.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

The IUPAC name of (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163151495) is (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

What is the SMILES notation for (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

The canonical SMILES for (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C([C@]4(c5cccc(C(N)N)c5)CC[C@H](CCO)C4)=CN=C3C2)c1.

What is the InChIKey of (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

The InChIKey is NMNFBLOKRSITDV-BOSNBBGZSA-O. The full InChI is InChI=1S/C37H50N4O5/c1-2-3-4-8-29(43)19-30(44)11-9-25-10-12-34(45)35(17-25)46-24-41-22-31-32(21-40-33(31)23-41)37(15-13-26(20-37)14-16-42)28-7-5-6-27(18-28)36(38)39/h5-7,10,12,17-18,21-22,26,29,36,42-43,45H,2-4,8-9,11,13-16,19-20,23-24,38-39H2,1H3/p+1/t26-,29-,37-/m1/s1.

What are the key properties of (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?

(5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 631.84 g/mol, XLogP of 3.72, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-[[3-[(1R,3S)-1-[3-(diaminomethyl)phenyl]-3-(2-hydroxyethyl)cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163151495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).