[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C50H70N2O11 — CID 157398921

IUPAC[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)[C@](C)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](C)C2)O1)OO
InChIInChI=1S/C50H70N2O11/c1-31-20-22-35(26-32(31)2)27-33(3)44(28-36(53)14-13-24-51-49(57)60-30-42-40-17-9-7-15-38(40)39-16-8-10-18-41(39)42)61-48(56)43-19-11-12-25-52(43)47(55)46(54)50(5)34(4)21-23-37(62-50)29-45(59-6)63-58/h7-10,15-18,31-35,37,42-45,58H,11-14,19-30H2,1-6H3,(H,51,57)/t31-,32-,33-,34-,35-,37+,43+,44+,45-,50-/m1/s1
InChIKeyBMXHXOMZWUPOEC-VWNBWACGSA-N
MW875.11 g/mol
LogP8.65
Rot. Bonds19

About [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 157398921) has the molecular formula C50H70N2O11 and a molecular weight of 875.11 g/mol. Its IUPAC name is [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID157398921
Molecular FormulaC50H70N2O11
Molecular Weight875.11 g/mol
Exact Mass874.50
IUPAC Name[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)[C@](C)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](C)C2)O1)OO
InChIInChI=1S/C50H70N2O11/c1-31-20-22-35(26-32(31)2)27-33(3)44(28-36(53)14-13-24-51-49(57)60-30-42-40-17-9-7-15-38(40)39-16-8-10-18-41(39)42)61-48(56)43-19-11-12-25-52(43)47(55)46(54)50(5)34(4)21-23-37(62-50)29-45(59-6)63-58/h7-10,15-18,31-35,37,42-45,58H,11-14,19-30H2,1-6H3,(H,51,57)/t31-,32-,33-,34-,35-,37+,43+,44+,45-,50-/m1/s1
InChIKeyBMXHXOMZWUPOEC-VWNBWACGSA-N
XLogP8.65
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate with MolForge

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Related Compounds

[(3S,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-5-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 131991709
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-methoxyethyl] pyrrolidine-1-carboxylate
CID 178119297
(2R)-1-[2-(cyclopropylmethyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 165499037
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid
CID 166732662
[(2R,6R,7E,9S,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14-hexamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(E,2S)-2,3-dimethyl-5-oxopent-3-enyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91525519
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
[(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 159664388
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
tert-butyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]carbamoyl]piperidine-1-carboxylate
CID 134358039
[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118443

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 157398921) is [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](C)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](C)C2)O1)OO.
What is the InChIKey of [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is BMXHXOMZWUPOEC-VWNBWACGSA-N. The full InChI is InChI=1S/C50H70N2O11/c1-31-20-22-35(26-32(31)2)27-33(3)44(28-36(53)14-13-24-51-49(57)60-30-42-40-17-9-7-15-38(40)39-16-8-10-18-41(39)42)61-48(56)43-19-11-12-25-52(43)47(55)46(54)50(5)34(4)21-23-37(62-50)29-45(59-6)63-58/h7-10,15-18,31-35,37,42-45,58H,11-14,19-30H2,1-6H3,(H,51,57)/t31-,32-,33-,34-,35-,37+,43+,44+,45-,50-/m1/s1.
What are the key properties of [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
[(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 875.11 g/mol, XLogP of 8.65, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[(1R,3R,4R)-3,4-dimethylcyclohexyl]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-oxooctan-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2R)-2-hydroperoxy-2-methoxyethyl]-2,3-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 157398921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).