[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate

C54H94N4O12 — CID 158314022

IUPAC[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate
SMILESCNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)C2CCC(C(C)=O)CC2)CC1.CNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)CCCCC(C)=O)CC1
InChIInChI=1S/C28H48N2O6.C26H46N2O6/c1-17(2)15-24(29-6)27(33)35-22-11-13-23(14-12-22)36-28(34)25(16-18(3)4)30-26(32)21-9-7-20(8-10-21)19(5)31;1-17(2)15-22(27-6)25(31)33-20-11-13-21(14-12-20)34-26(32)23(16-18(3)4)28-24(30)10-8-7-9-19(5)29/h17-18,20-25,29H,7-16H2,1-6H3,(H,30,32);17-18,20-23,27H,7-16H2,1-6H3,(H,28,30)
InChIKeyGOALXWRTGWXYKE-UHFFFAOYSA-N
MW991.36 g/mol
LogP7.64
Rot. Bonds27

About [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate

[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate (PubChem CID 158314022) has the molecular formula C54H94N4O12 and a molecular weight of 991.36 g/mol. Its IUPAC name is [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Name[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate
PubChem CID158314022
Molecular FormulaC54H94N4O12
Molecular Weight991.36 g/mol
Exact Mass990.69
IUPAC Name[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate
SMILESCNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)C2CCC(C(C)=O)CC2)CC1.CNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)CCCCC(C)=O)CC1
InChIInChI=1S/C28H48N2O6.C26H46N2O6/c1-17(2)15-24(29-6)27(33)35-22-11-13-23(14-12-22)36-28(34)25(16-18(3)4)30-26(32)21-9-7-20(8-10-21)19(5)31;1-17(2)15-22(27-6)25(31)33-20-11-13-21(14-12-20)34-26(32)23(16-18(3)4)28-24(30)10-8-7-9-19(5)29/h17-18,20-25,29H,7-16H2,1-6H3,(H,30,32);17-18,20-23,27H,7-16H2,1-6H3,(H,28,30)
InChIKeyGOALXWRTGWXYKE-UHFFFAOYSA-N
XLogP7.64
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.36
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate with MolForge

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Related Compounds

6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
CID 91112638
cyclohexyl 4-methyl-2-(methylamino)pentanoate
CID 143660468
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
[(3S,3aR,6R,6aR)-6-[(2S)-4-methyl-2-(octanoylamino)pentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (2S)-4-methyl-2-(octanoylamino)pentanoate
CID 172866623
N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 60776170
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
2-(5-aminohexanoylamino)-N,4-dimethylpentanamide
CID 82848725
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate?
The IUPAC name of [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate (CID 158314022) is [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate is CNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)C2CCC(C(C)=O)CC2)CC1.CNC(CC(C)C)C(=O)OC1CCC(OC(=O)C(CC(C)C)NC(=O)CCCCC(C)=O)CC1.
What is the InChIKey of [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate?
The InChIKey is GOALXWRTGWXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O6.C26H46N2O6/c1-17(2)15-24(29-6)27(33)35-22-11-13-23(14-12-22)36-28(34)25(16-18(3)4)30-26(32)21-9-7-20(8-10-21)19(5)31;1-17(2)15-22(27-6)25(31)33-20-11-13-21(14-12-20)34-26(32)23(16-18(3)4)28-24(30)10-8-7-9-19(5)29/h17-18,20-25,29H,7-16H2,1-6H3,(H,30,32);17-18,20-23,27H,7-16H2,1-6H3,(H,28,30).
What are the key properties of [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate?
[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate has a molecular weight of 991.36 g/mol, XLogP of 7.64, 27 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 158314022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).