(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

C34H47NO10 — CID 101488198

IUPAC(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
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(cc(O)c(O)c3C)C(=O)O2)O1
InChIInChI=1S/C34H47NO10/c1-18-21-16-26(45-33(41)22(21)15-24(37)29(18)38)19(2)23(36)17-28-34(3,4)13-12-25(44-28)32(43-6)35-31(40)30(39)27(42-5)14-20-10-8-7-9-11-20/h7-11,15,19,23,25-28,30,32,36-39H,12-14,16-17H2,1-6H3,(H,35,40)/t19-,23+,25+,26-,27+,28-,30+,32+/m1/s1
InChIKeyXKOKOEOUBKORAO-IXETUAIRSA-N
MW629.75 g/mol
LogP3.16
Rot. Bonds12

About (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

(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 (PubChem CID 101488198) has the molecular formula C34H47NO10 and a molecular weight of 629.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101488198
Molecular FormulaC34H47NO10
Molecular Weight629.75 g/mol
Exact Mass629.32
IUPAC Name(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
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(cc(O)c(O)c3C)C(=O)O2)O1
InChIInChI=1S/C34H47NO10/c1-18-21-16-26(45-33(41)22(21)15-24(37)29(18)38)19(2)23(36)17-28-34(3,4)13-12-25(44-28)32(43-6)35-31(40)30(39)27(42-5)14-20-10-8-7-9-11-20/h7-11,15,19,23,25-28,30,32,36-39H,12-14,16-17H2,1-6H3,(H,35,40)/t19-,23+,25+,26-,27+,28-,30+,32+/m1/s1
InChIKeyXKOKOEOUBKORAO-IXETUAIRSA-N
XLogP3.16
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-4-phenylbutanamide
CID 44594338
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,4R,6R)-6-[(2S)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 89241909
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-[(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
2-[(4R)-5-[(2R,4R,7S)-3-ethyl-4-hydroxy-7-[(S)-[[(2S)-2-hydroxy-4-phenylbutanoyl]amino]-methoxymethyl]-3-methyloxepan-2-yl]-4-methoxypentyl]-4,6-dihydroxy-3-methylbenzoic acid
CID 143918660
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
CID 176511226
(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
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(cc(O)c(O)c3C)C(=O)O2)O1.
What is the InChIKey of (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?
The InChIKey is XKOKOEOUBKORAO-IXETUAIRSA-N. The full InChI is InChI=1S/C34H47NO10/c1-18-21-16-26(45-33(41)22(21)15-24(37)29(18)38)19(2)23(36)17-28-34(3,4)13-12-25(44-28)32(43-6)35-31(40)30(39)27(42-5)14-20-10-8-7-9-11-20/h7-11,15,19,23,25-28,30,32,36-39H,12-14,16-17H2,1-6H3,(H,35,40)/t19-,23+,25+,26-,27+,28-,30+,32+/m1/s1.
What are the key properties of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,7-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide?
(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 has a molecular weight of 629.75 g/mol, XLogP of 3.16, 12 rotatable bonds, 5 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)-6,7-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide is sourced from PubChem (CID 101488198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).