(5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

C35H46N4O5 — CID 162941763

About (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 162941763) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

Molecular Properties

• Compound Name: (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• PubChem CID: 162941763
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one
• SMILES: CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c1
• InChI: InChI=1S/C35H46N4O5/c1-2-6-26(40)17-28(42)18-27(41)11-9-23-10-12-32(43)33(15-23)44-22-39-20-29-30(19-38-31(29)21-39)35(13-3-4-14-35)25-8-5-7-24(16-25)34(36)37/h5,7-8,10,12,15-16,19-21,26,28,34,38,40,42-43H,2-4,6,9,11,13-14,17-18,22,36-37H2,1H3/t26-,28+/m0/s1
• InChIKey: USRTXKNWBYTCNT-XTEPFMGCSA-N
• XLogP: 5.29
• TPSA: 159.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one?

The IUPAC name of (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 162941763) is (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one.

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

The canonical SMILES for (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c1.

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

The InChIKey is USRTXKNWBYTCNT-XTEPFMGCSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-2-6-26(40)17-28(42)18-27(41)11-9-23-10-12-32(43)33(15-23)44-22-39-20-29-30(19-38-31(29)21-39)35(13-3-4-14-35)25-8-5-7-24(16-25)34(36)37/h5,7-8,10,12,15-16,19-21,26,28,34,38,40,42-43H,2-4,6,9,11,13-14,17-18,22,36-37H2,1H3/t26-,28+/m0/s1.

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

(5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 602.78 g/mol, XLogP of 5.29, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-4-hydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162941763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).