1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one

C25H46N2O11 — CID 167683715

IUPAC1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one
SMILESC=C(CN(CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H46N2O11/c1-13(2)27(11-14(3)26-8-10-36-25-23(34)21(32)19(30)16(5)38-25)12-17(28)7-6-9-35-24-22(33)20(31)18(29)15(4)37-24/h13,15-16,18-26,29-34H,3,6-12H2,1-2,4-5H3/t15-,16-,18+,19+,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyZCNFWYWLHXSQPH-OZJCYKTGSA-N
MW550.65 g/mol
LogP-2.16
Rot. Bonds15

About 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one

1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one (PubChem CID 167683715) has the molecular formula C25H46N2O11 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one.

Molecular Properties

Compound Name1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one
PubChem CID167683715
Molecular FormulaC25H46N2O11
Molecular Weight550.65 g/mol
Exact Mass550.31
IUPAC Name1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one
SMILESC=C(CN(CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H46N2O11/c1-13(2)27(11-14(3)26-8-10-36-25-23(34)21(32)19(30)16(5)38-25)12-17(28)7-6-9-35-24-22(33)20(31)18(29)15(4)37-24/h13,15-16,18-26,29-34H,3,6-12H2,1-2,4-5H3/t15-,16-,18+,19+,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyZCNFWYWLHXSQPH-OZJCYKTGSA-N
XLogP-2.16
TPSA190.64 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one with MolForge

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Related Compounds

2-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-N,N-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 167563355
1-[bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]heptane-2,6-dione
CID 157184863
N-ethyl-N',N'-bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]hexanediamide;N-ethyl-N',N'-bis[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]hexanediamide
CID 157247722
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-propan-2-ylamino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 164830282
bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane
CID 158001993
N-[1,3-bis[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]methyl]propan-2-yl]-3-[5-[[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethylamino]-2-oxoethyl]-propan-2-ylamino]-4-oxopentoxy]propanamide;3-[3-[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]propoxy]methyl]-2-(propan-2-ylamino)propoxy]-N-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]propanamide
CID 163638530
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
N-ethyl-N',N'-bis[3-oxo-3-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]propyl]hexanediamide
CID 159658387
6-[[2-[[2-[2-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]-N-ethylhexanamide
CID 158476854
(2R)-2-amino-N-[2-oxo-2-[6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexylamino]ethyl]propanamide
CID 10548483
bis(N-[(5S)-6-[[6-(ethylamino)-6-oxohexyl]amino]-6-oxo-5-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanediamide);(2S)-N-[6-(ethylamino)-6-oxohexyl]-8-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]tridecanediamide
CID 158845044

Frequently Asked Questions

What is the IUPAC name of 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one?
The IUPAC name of 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one (CID 167683715) is 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one.
What is the SMILES notation for 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one?
The canonical SMILES for 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one is C=C(CN(CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one?
The InChIKey is ZCNFWYWLHXSQPH-OZJCYKTGSA-N. The full InChI is InChI=1S/C25H46N2O11/c1-13(2)27(11-14(3)26-8-10-36-25-23(34)21(32)19(30)16(5)38-25)12-17(28)7-6-9-35-24-22(33)20(31)18(29)15(4)37-24/h13,15-16,18-26,29-34H,3,6-12H2,1-2,4-5H3/t15-,16-,18+,19+,20+,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one?
1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one has a molecular weight of 550.65 g/mol, XLogP of -2.16, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[propan-2-yl-[2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]prop-2-enyl]amino]-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentan-2-one is sourced from PubChem (CID 167683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).