cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane

C54H90N4O10 — CID 142090823

IUPACcyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane
SMILESC1CCCCC1.CCC(C)C.CCCC(C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)(C)C)c1ccccc1.COCCCOc1cc(CC(=O)NCC(C)=O)cc(OC)c1
InChIInChI=1S/C27H43N3O5.C16H23NO5.C6H12.C5H12/c1-7-12-18(3)25(34)29-20(13-8-2)24(33)26(35)28-17-22(32)30-23(19-14-10-9-11-15-19)21(31)16-27(4,5)6;1-12(18)11-17-16(19)9-13-7-14(21-3)10-15(8-13)22-6-4-5-20-2;1-2-4-6-5-3-1;1-4-5(2)3/h9-11,14-15,18,20,23-24,33H,7-8,12-13,16-17H2,1-6H3,(H,28,35)(H,29,34)(H,30,32);7-8,10H,4-6,9,11H2,1-3H3,(H,17,19);1-6H2;5H,4H2,1-3H3
InChIKeyIFAIXXHPBFRPOV-UHFFFAOYSA-N
MW955.33 g/mol
LogP8.80
Rot. Bonds25

About cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane

cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane (PubChem CID 142090823) has the molecular formula C54H90N4O10 and a molecular weight of 955.33 g/mol. Its IUPAC name is cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane.

Molecular Properties

Compound Namecyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane
PubChem CID142090823
Molecular FormulaC54H90N4O10
Molecular Weight955.33 g/mol
Exact Mass954.67
IUPAC Namecyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane
SMILESC1CCCCC1.CCC(C)C.CCCC(C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)(C)C)c1ccccc1.COCCCOc1cc(CC(=O)NCC(C)=O)cc(OC)c1
InChIInChI=1S/C27H43N3O5.C16H23NO5.C6H12.C5H12/c1-7-12-18(3)25(34)29-20(13-8-2)24(33)26(35)28-17-22(32)30-23(19-14-10-9-11-15-19)21(31)16-27(4,5)6;1-12(18)11-17-16(19)9-13-7-14(21-3)10-15(8-13)22-6-4-5-20-2;1-2-4-6-5-3-1;1-4-5(2)3/h9-11,14-15,18,20,23-24,33H,7-8,12-13,16-17H2,1-6H3,(H,28,35)(H,29,34)(H,30,32);7-8,10H,4-6,9,11H2,1-3H3,(H,17,19);1-6H2;5H,4H2,1-3H3
InChIKeyIFAIXXHPBFRPOV-UHFFFAOYSA-N
XLogP8.80
TPSA198.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.33
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane with MolForge

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Related Compounds

cyclohexane;2-[3-(4,4-dihydroxybutoxy)phenyl]-N-(3-methyl-2-oxopentyl)acetamide;(2S)-2-methyl-N-[1-[[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]hexanamide
CID 142090683
acetylene;tert-butyl 2-[[2-[[2-hydroxy-3-[[(5E,7Z)-9-methyl-2-[[2-(5-methylideneheptanoylamino)acetyl]amino]-6-prop-1-en-2-yloxydeca-5,7-dienoyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
CID 142093338
N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide
CID 142090829
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
CID 162252142
CID 162252142
(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide
CID 59876180
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane
CID 142090566
tert-butyl (2S)-2-[[2-[(3-amino-2-hydroxyhexanoyl)amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoyl]amino]-2-hydroxyhexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[(2S)-2-cyclohexyl-2-formamidoacetyl]amino]-3-[3-[5-(methylamino)pentoxy]phenyl]propanoic acid;methane;chloride
CID 159083942
N-[2-hydroxy-1-[[2-[(4-methyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]amino]-1-oxohexan-3-yl]-1-[2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]cyclohexyl]-2-[2-[2-[3-(3-hydroxypropoxy)phenyl]acetyl]cyclobutyl]acetyl]-4-methylidenepyrrolidine-2-carboxamide
CID 163996568
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91359256

Frequently Asked Questions

What is the IUPAC name of cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane?
The IUPAC name of cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane (CID 142090823) is cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane.
What is the SMILES notation for cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane?
The canonical SMILES for cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane is C1CCCCC1.CCC(C)C.CCCC(C)C(=O)NC(CCC)C(O)C(=O)NCC(=O)NC(C(=O)CC(C)(C)C)c1ccccc1.COCCCOc1cc(CC(=O)NCC(C)=O)cc(OC)c1.
What is the InChIKey of cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane?
The InChIKey is IFAIXXHPBFRPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5.C16H23NO5.C6H12.C5H12/c1-7-12-18(3)25(34)29-20(13-8-2)24(33)26(35)28-17-22(32)30-23(19-14-10-9-11-15-19)21(31)16-27(4,5)6;1-12(18)11-17-16(19)9-13-7-14(21-3)10-15(8-13)22-6-4-5-20-2;1-2-4-6-5-3-1;1-4-5(2)3/h9-11,14-15,18,20,23-24,33H,7-8,12-13,16-17H2,1-6H3,(H,28,35)(H,29,34)(H,30,32);7-8,10H,4-6,9,11H2,1-3H3,(H,17,19);1-6H2;5H,4H2,1-3H3.
What are the key properties of cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane?
cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane has a molecular weight of 955.33 g/mol, XLogP of 8.80, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;N-[2-[(4,4-dimethyl-2-oxo-1-phenylpentyl)amino]-2-oxoethyl]-2-hydroxy-3-(2-methylpentanoylamino)hexanamide;2-[3-methoxy-5-(3-methoxypropoxy)phenyl]-N-(2-oxopropyl)acetamide;2-methylbutane is sourced from PubChem (CID 142090823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).