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

C35H46N4O6 — CID 162825135

IUPAC(5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c(O)cc1O
InChIInChI=1S/C35H46N4O6/c1-2-6-25(40)15-27(42)16-26(41)10-9-22-14-33(32(44)17-31(22)43)45-21-39-19-28-29(18-38-30(28)20-39)35(11-3-4-12-35)24-8-5-7-23(13-24)34(36)37/h5,7-8,13-14,17-20,25,27,34,38,40,42-44H,2-4,6,9-12,15-16,21,36-37H2,1H3/t25-,27+/m0/s1
InChIKeyURHFFKRYEHPDEG-AHKZPQOWSA-N
MW618.77 g/mol
LogP5.00
Rot. Bonds15

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

(5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (PubChem CID 162825135) has the molecular formula C35H46N4O6 and a molecular weight of 618.77 g/mol. Its IUPAC name is (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
PubChem CID162825135
Molecular FormulaC35H46N4O6
Molecular Weight618.77 g/mol
Exact Mass618.34
IUPAC Name(5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c(O)cc1O
InChIInChI=1S/C35H46N4O6/c1-2-6-25(40)15-27(42)16-26(41)10-9-22-14-33(32(44)17-31(22)43)45-21-39-19-28-29(18-38-30(28)20-39)35(11-3-4-12-35)24-8-5-7-23(13-24)34(36)37/h5,7-8,13-14,17-20,25,27,34,38,40,42-44H,2-4,6,9-12,15-16,21,36-37H2,1H3/t25-,27+/m0/s1
InChIKeyURHFFKRYEHPDEG-AHKZPQOWSA-N
XLogP5.00
TPSA179.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 55.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one (CID 162825135) is (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-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(OCn2cc3[nH]cc(C4(c5cccc(C(N)N)c5)CCCC4)c3c2)c(O)cc1O.
What is the InChIKey of (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?
The InChIKey is URHFFKRYEHPDEG-AHKZPQOWSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-2-6-25(40)15-27(42)16-26(41)10-9-22-14-33(32(44)17-31(22)43)45-21-39-19-28-29(18-38-30(28)20-39)35(11-3-4-12-35)24-8-5-7-23(13-24)34(36)37/h5,7-8,13-14,17-20,25,27,34,38,40,42-44H,2-4,6,9-12,15-16,21,36-37H2,1H3/t25-,27+/m0/s1.
What are the key properties of (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one has a molecular weight of 618.77 g/mol, XLogP of 5.00, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[5-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-1H-pyrrolo[3,4-b]pyrrol-5-yl]methoxy]-2,4-dihydroxyphenyl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162825135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).