(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide

C34H48N2O9 — CID 44594338

IUPAC(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
SMILESCO[C@@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1
InChIInChI=1S/C34H48N2O9/c1-18-21-15-26(45-33(42)29(21)25(39)16-23(18)37)19(2)24(38)17-28-34(3,4)13-12-22(35-28)32(44-6)36-31(41)30(40)27(43-5)14-20-10-8-7-9-11-20/h7-11,16,19,22,24,26-28,30,32,35,37-40H,12-15,17H2,1-6H3,(H,36,41)/t19-,22+,24+,26-,27+,28-,30+,32+/m1/s1
InChIKeyBYZVGOGUUYHGKI-LSBGQEPESA-N
MW628.76 g/mol
LogP2.73
Rot. Bonds12

About (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide

(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide (PubChem CID 44594338) has the molecular formula C34H48N2O9 and a molecular weight of 628.76 g/mol. Its IUPAC name is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
PubChem CID44594338
Molecular FormulaC34H48N2O9
Molecular Weight628.76 g/mol
Exact Mass628.34
IUPAC Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
SMILESCO[C@@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1
InChIInChI=1S/C34H48N2O9/c1-18-21-15-26(45-33(42)29(21)25(39)16-23(18)37)19(2)24(38)17-28-34(3,4)13-12-22(35-28)32(44-6)36-31(41)30(40)27(43-5)14-20-10-8-7-9-11-20/h7-11,16,19,22,24,26-28,30,32,35,37-40H,12-15,17H2,1-6H3,(H,36,41)/t19-,22+,24+,26-,27+,28-,30+,32+/m1/s1
InChIKeyBYZVGOGUUYHGKI-LSBGQEPESA-N
XLogP2.73
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide with MolForge

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Related Compounds

(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 44594477
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,7-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
CID 101488198
N-[(S)-[(2S,6R)-6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 23231719
N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide
CID 143918716
(2S,3S)-N-[[(2S,4R,6R,7S,8aR)-6-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-4,7-dihydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]methyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 90209283
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401
(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide
CID 174483700
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
CID 176511226
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
[(3R)-3-[(E,2R,3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-10-[[(2S,3S)-3-methoxy-5-methyl-6-phenylmethoxy-2-tri(propan-2-yl)silyloxyhexanoyl]amino]-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
CID 102319252

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide?
The IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide (CID 44594338) is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide.
What is the SMILES notation for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide?
The canonical SMILES for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide is CO[C@@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1CCC(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)N1.
What is the InChIKey of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide?
The InChIKey is BYZVGOGUUYHGKI-LSBGQEPESA-N. The full InChI is InChI=1S/C34H48N2O9/c1-18-21-15-26(45-33(42)29(21)25(39)16-23(18)37)19(2)24(38)17-28-34(3,4)13-12-22(35-28)32(44-6)36-31(41)30(40)27(43-5)14-20-10-8-7-9-11-20/h7-11,16,19,22,24,26-28,30,32,35,37-40H,12-15,17H2,1-6H3,(H,36,41)/t19-,22+,24+,26-,27+,28-,30+,32+/m1/s1.
What are the key properties of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide?
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide has a molecular weight of 628.76 g/mol, XLogP of 2.73, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide is sourced from PubChem (CID 44594338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).