[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate

C50H72N4O9S — CID 138625654

IUPAC[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)C34CC5CC(C3)C(OO[C@@H]3CCCC(OC(=O)Nc6ccc(COC7CC/C=C\CCCC7)cc6)C3)C(C5)C4)C2=O)CC1
InChIInChI=1S/C50H72N4O9S/c1-51-47(57)36-18-14-33(15-19-36)31-54-45(56)27-43(48(54)58)64-23-22-44(55)53(2)50-28-35-24-37(29-50)46(38(25-35)30-50)63-62-42-13-9-12-41(26-42)61-49(59)52-39-20-16-34(17-21-39)32-60-40-10-7-5-3-4-6-8-11-40/h3,5,16-17,20-21,33,35-38,40-43,46H,4,6-15,18-19,22-32H2,1-2H3,(H,51,57)(H,52,59)/b5-3-/t33?,35?,36?,37?,38?,40?,41?,42-,43?,46?,50?/m1/s1
InChIKeyLYMLPIVCUFSEPQ-UAJQSDTKSA-N
MW905.21 g/mol
LogP8.50
Rot. Bonds16

About [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate

[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate (PubChem CID 138625654) has the molecular formula C50H72N4O9S and a molecular weight of 905.21 g/mol. Its IUPAC name is [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate.

Molecular Properties

Compound Name[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate
PubChem CID138625654
Molecular FormulaC50H72N4O9S
Molecular Weight905.21 g/mol
Exact Mass904.50
IUPAC Name[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate
SMILESCNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)C34CC5CC(C3)C(OO[C@@H]3CCCC(OC(=O)Nc6ccc(COC7CC/C=C\CCCC7)cc6)C3)C(C5)C4)C2=O)CC1
InChIInChI=1S/C50H72N4O9S/c1-51-47(57)36-18-14-33(15-19-36)31-54-45(56)27-43(48(54)58)64-23-22-44(55)53(2)50-28-35-24-37(29-50)46(38(25-35)30-50)63-62-42-13-9-12-41(26-42)61-49(59)52-39-20-16-34(17-21-39)32-60-40-10-7-5-3-4-6-8-11-40/h3,5,16-17,20-21,33,35-38,40-43,46H,4,6-15,18-19,22-32H2,1-2H3,(H,51,57)(H,52,59)/b5-3-/t33?,35?,36?,37?,38?,40?,41?,42-,43?,46?,50?/m1/s1
InChIKeyLYMLPIVCUFSEPQ-UAJQSDTKSA-N
XLogP8.50
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.21
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-4-[[3-[3-[(4-hydroperoxy-1-adamantyl)-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 163931474
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
N-[4-(cyclopentyloxymethyl)phenyl]-2-(methylamino)acetamide
CID 119795210
N-methyl-4-[[3-[11-methyl-11-(2-methylpentan-2-ylcarbamoylamino)-5-oxododecyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 162781720
3-amino-N-[4-(cyclopentyloxymethyl)phenyl]cyclopentane-1-carboxamide
CID 119795202
2-amino-N-[4-(cyclopentyloxymethyl)phenyl]acetamide;hydrochloride
CID 119330098
N-[4-(cyclopentyloxymethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119795197
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
methyl (2S)-2-[3-[1-[(4-but-1-en-2-ylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 160815612
[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoyl]amino]propanoate;[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-12-formyl-21-hydroxy-20-methoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate
CID 165064801

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate?
The IUPAC name of [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate (CID 138625654) is [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate.
What is the SMILES notation for [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate?
The canonical SMILES for [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate is CNC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)N(C)C34CC5CC(C3)C(OO[C@@H]3CCCC(OC(=O)Nc6ccc(COC7CC/C=C\CCCC7)cc6)C3)C(C5)C4)C2=O)CC1.
What is the InChIKey of [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate?
The InChIKey is LYMLPIVCUFSEPQ-UAJQSDTKSA-N. The full InChI is InChI=1S/C50H72N4O9S/c1-51-47(57)36-18-14-33(15-19-36)31-54-45(56)27-43(48(54)58)64-23-22-44(55)53(2)50-28-35-24-37(29-50)46(38(25-35)30-50)63-62-42-13-9-12-41(26-42)61-49(59)52-39-20-16-34(17-21-39)32-60-40-10-7-5-3-4-6-8-11-40/h3,5,16-17,20-21,33,35-38,40-43,46H,4,6-15,18-19,22-32H2,1-2H3,(H,51,57)(H,52,59)/b5-3-/t33?,35?,36?,37?,38?,40?,41?,42-,43?,46?,50?/m1/s1.
What are the key properties of [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate?
[(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate has a molecular weight of 905.21 g/mol, XLogP of 8.50, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-[methyl-[3-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-2-adamantyl]peroxy]cyclohexyl] N-[4-[[(4Z)-cyclonon-4-en-1-yl]oxymethyl]phenyl]carbamate is sourced from PubChem (CID 138625654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).