2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate

C21H36N2O8 — CID 123136420

IUPAC2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate
SMILESCO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOC(=O)C1CC1)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-12(18(27)22-10-11-31-20(29)13-6-7-13)23-19(28)17(30-5)16(26)15(25)14(24)8-9-21(2,3)4/h8-9,12-17,24-26H,6-7,10-11H2,1-5H3,(H,22,27)(H,23,28)/t12-,14+,15-,16+,17+/m0/s1
InChIKeyRGSLBRBAPQSSEG-BMQFZULRSA-N
MW444.53 g/mol
LogP-0.74
Rot. Bonds12

About 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate

2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate (PubChem CID 123136420) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate
PubChem CID123136420
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate
SMILESCO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOC(=O)C1CC1)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C
InChIInChI=1S/C21H36N2O8/c1-12(18(27)22-10-11-31-20(29)13-6-7-13)23-19(28)17(30-5)16(26)15(25)14(24)8-9-21(2,3)4/h8-9,12-17,24-26H,6-7,10-11H2,1-5H3,(H,22,27)(H,23,28)/t12-,14+,15-,16+,17+/m0/s1
InChIKeyRGSLBRBAPQSSEG-BMQFZULRSA-N
XLogP-0.74
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate with MolForge

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Related Compounds

2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl butanoate
CID 123809428
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(2S)-1-[2-(2-methylpropoxy)ethylamino]-1-oxopropan-2-yl]non-6-enamide
CID 123724561
(2R,3R,4S,5R)-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 90892128
tert-butyl N-[3-[(3S,6S)-6-hydroxy-2-oxo-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-1-yl]propyl]carbamate
CID 90953411
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
3-amino-4-[2-(cyclobutanecarbonyloxy)ethylamino]-4-oxobutanoic acid
CID 75018267
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
CID 58765109
(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 147422990
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
tert-butyl N-[(2R)-1-oxo-1-[2-(2-propoxyethoxy)ethylamino]propan-2-yl]carbamate
CID 59067465
(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-(5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl)non-6-enamide
CID 67327397
[(3R,6S)-7-oxo-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-9-oxonon-6-enoyl]amino]azepan-3-yl] 2-undecoxyacetate
CID 91281415

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate?
The IUPAC name of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate (CID 123136420) is 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate is CO[C@@H](C(=O)N[C@@H](C)C(=O)NCCOC(=O)C1CC1)[C@H](O)[C@@H](O)[C@H](O)C=CC(C)(C)C.
What is the InChIKey of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate?
The InChIKey is RGSLBRBAPQSSEG-BMQFZULRSA-N. The full InChI is InChI=1S/C21H36N2O8/c1-12(18(27)22-10-11-31-20(29)13-6-7-13)23-19(28)17(30-5)16(26)15(25)14(24)8-9-21(2,3)4/h8-9,12-17,24-26H,6-7,10-11H2,1-5H3,(H,22,27)(H,23,28)/t12-,14+,15-,16+,17+/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate?
2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate has a molecular weight of 444.53 g/mol, XLogP of -0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]propanoyl]amino]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 123136420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).