[(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

C46H61N3O12 — CID 131991709

IUPAC[(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
SMILESCO[C@@H]1C[C@H](C[C@@H](C)[C@H](CC(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H](CC=O)CC[C@H]2C)CC[C@H]1O
InChIInChI=1S/C46H61N3O12/c1-28(24-30-16-18-38(51)40(25-30)58-3)39(60-44(55)37-14-8-9-22-49(37)43(54)42(53)46(57)29(2)15-17-31(61-46)19-23-50)26-41(52)47-20-21-48-45(56)59-27-36-34-12-6-4-10-32(34)33-11-5-7-13-35(33)36/h4-7,10-13,23,28-31,36-40,51,57H,8-9,14-22,24-27H2,1-3H3,(H,47,52)(H,48,56)/t28-,29-,30+,31+,37+,38-,39+,40-,46-/m1/s1
InChIKeyAZYKKXPPGCRLBH-IKCPVIAXSA-N
MW848.00 g/mol
LogP4.19
Rot. Bonds17

About [(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

[(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 (PubChem CID 131991709) has the molecular formula C46H61N3O12 and a molecular weight of 848.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131991709
Molecular FormulaC46H61N3O12
Molecular Weight848.00 g/mol
Exact Mass847.43
IUPAC Name[(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
SMILESCO[C@@H]1C[C@H](C[C@@H](C)[C@H](CC(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H](CC=O)CC[C@H]2C)CC[C@H]1O
InChIInChI=1S/C46H61N3O12/c1-28(24-30-16-18-38(51)40(25-30)58-3)39(60-44(55)37-14-8-9-22-49(37)43(54)42(53)46(57)29(2)15-17-31(61-46)19-23-50)26-41(52)47-20-21-48-45(56)59-27-36-34-12-6-4-10-32(34)33-11-5-7-13-35(33)36/h4-7,10-13,23,28-31,36-40,51,57H,8-9,14-22,24-27H2,1-3H3,(H,47,52)(H,48,56)/t28-,29-,30+,31+,37+,38-,39+,40-,46-/m1/s1
InChIKeyAZYKKXPPGCRLBH-IKCPVIAXSA-N
XLogP4.19
TPSA207.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.00
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 156516851
[(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
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
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 166663162
[(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
(2R)-1-[2-(cyclopropylmethyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 165499037
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119136

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1C[C@H](C[C@@H](C)[C@H](CC(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H](CC=O)CC[C@H]2C)CC[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is AZYKKXPPGCRLBH-IKCPVIAXSA-N. The full InChI is InChI=1S/C46H61N3O12/c1-28(24-30-16-18-38(51)40(25-30)58-3)39(60-44(55)37-14-8-9-22-49(37)43(54)42(53)46(57)29(2)15-17-31(61-46)19-23-50)26-41(52)47-20-21-48-45(56)59-27-36-34-12-6-4-10-32(34)33-11-5-7-13-35(33)36/h4-7,10-13,23,28-31,36-40,51,57H,8-9,14-22,24-27H2,1-3H3,(H,47,52)(H,48,56)/t28-,29-,30+,31+,37+,38-,39+,40-,46-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 848.00 g/mol, XLogP of 4.19, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131991709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).