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

C48H75N5O10 — CID 142090683

IUPACcyclohexane;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
SMILESC1CCCCC1.CCC(C)C(=O)CNC(=O)Cc1cccc(OCCCC(O)O)c1.CCCC[C@H](C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1
InChIInChI=1S/C24H36N4O5.C18H27NO5.C6H12/c1-5-7-12-16(3)22(31)27-18(11-6-2)21(30)24(33)26-15-19(29)28-20(23(32)25-4)17-13-9-8-10-14-17;1-3-13(2)16(20)12-19-17(21)11-14-6-4-7-15(10-14)24-9-5-8-18(22)23;1-2-4-6-5-3-1/h8-10,13-14,16,18,20H,5-7,11-12,15H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,28,29);4,6-7,10,13,18,22-23H,3,5,8-9,11-12H2,1-2H3,(H,19,21);1-6H2/t16-,18?,20?;;/m0../s1
InChIKeyAIRQRHJAJASOGH-XHFGPNLGSA-N
MW882.15 g/mol
LogP5.16
Rot. Bonds25

About 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

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 (PubChem CID 142090683) has the molecular formula C48H75N5O10 and a molecular weight of 882.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexane;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
PubChem CID142090683
Molecular FormulaC48H75N5O10
Molecular Weight882.15 g/mol
Exact Mass881.55
IUPAC Namecyclohexane;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
SMILESC1CCCCC1.CCC(C)C(=O)CNC(=O)Cc1cccc(OCCCC(O)O)c1.CCCC[C@H](C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1
InChIInChI=1S/C24H36N4O5.C18H27NO5.C6H12/c1-5-7-12-16(3)22(31)27-18(11-6-2)21(30)24(33)26-15-19(29)28-20(23(32)25-4)17-13-9-8-10-14-17;1-3-13(2)16(20)12-19-17(21)11-14-6-4-7-15(10-14)24-9-5-8-18(22)23;1-2-4-6-5-3-1/h8-10,13-14,16,18,20H,5-7,11-12,15H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,28,29);4,6-7,10,13,18,22-23H,3,5,8-9,11-12H2,1-2H3,(H,19,21);1-6H2/t16-,18?,20?;;/m0../s1
InChIKeyAIRQRHJAJASOGH-XHFGPNLGSA-N
XLogP5.16
TPSA229.33 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.15
LogP ≤ 55.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[[2-[[3-[[1-[2-[[2-[3-(3-methoxybutoxy)phenyl]acetyl]amino]acetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;cyclohexane
CID 142090686
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
propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 142090678
(2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-[(2-benzylbenzoyl)amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58908941
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
3-amino-5-methyl-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70315104
CID 58785898
CID 58785898
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
4-[3-[2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]phenoxy]-2-methylbutan-2-olate
CID 142090778
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[1-[[1-[[2-[[2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 58786013
7-amino-N-benzyl-3-(2-methylpentanoylamino)-2-oxoheptanamide
CID 23393715
(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
CID 91324274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCCCC1.CCC(C)C(=O)CNC(=O)Cc1cccc(OCCCC(O)O)c1.CCCC[C@H](C)C(=O)NC(CCC)C(=O)C(=O)NCC(=O)NC(C(=O)NC)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is AIRQRHJAJASOGH-XHFGPNLGSA-N. The full InChI is InChI=1S/C24H36N4O5.C18H27NO5.C6H12/c1-5-7-12-16(3)22(31)27-18(11-6-2)21(30)24(33)26-15-19(29)28-20(23(32)25-4)17-13-9-8-10-14-17;1-3-13(2)16(20)12-19-17(21)11-14-6-4-7-15(10-14)24-9-5-8-18(22)23;1-2-4-6-5-3-1/h8-10,13-14,16,18,20H,5-7,11-12,15H2,1-4H3,(H,25,32)(H,26,33)(H,27,31)(H,28,29);4,6-7,10,13,18,22-23H,3,5,8-9,11-12H2,1-2H3,(H,19,21);1-6H2/t16-,18?,20?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 882.15 g/mol, XLogP of 5.16, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142090683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).