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

C47H69N5O10 — CID 142090686

IUPACtert-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
SMILESC1CCCCC1.CCCC(NC(=O)C1CCCCN1C(=O)CNC(=O)Cc1cccc(OCCC(C)OC)c1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C41H57N5O10.C6H12/c1-7-14-31(37(50)39(52)43-25-34(48)45-36(29-16-9-8-10-17-29)40(53)56-41(3,4)5)44-38(51)32-19-11-12-21-46(32)35(49)26-42-33(47)24-28-15-13-18-30(23-28)55-22-20-27(2)54-6;1-2-4-6-5-3-1/h8-10,13,15-18,23,27,31-32,36H,7,11-12,14,19-22,24-26H2,1-6H3,(H,42,47)(H,43,52)(H,44,51)(H,45,48);1-6H2
InChIKeySAMNIQXIUBEOKT-UHFFFAOYSA-N
MW864.09 g/mol
LogP5.04
Rot. Bonds20

About 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

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 (PubChem CID 142090686) has the molecular formula C47H69N5O10 and a molecular weight of 864.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142090686
Molecular FormulaC47H69N5O10
Molecular Weight864.09 g/mol
Exact Mass863.50
IUPAC Nametert-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
SMILESC1CCCCC1.CCCC(NC(=O)C1CCCCN1C(=O)CNC(=O)Cc1cccc(OCCC(C)OC)c1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C41H57N5O10.C6H12/c1-7-14-31(37(50)39(52)43-25-34(48)45-36(29-16-9-8-10-17-29)40(53)56-41(3,4)5)44-38(51)32-19-11-12-21-46(32)35(49)26-42-33(47)24-28-15-13-18-30(23-28)55-22-20-27(2)54-6;1-2-4-6-5-3-1/h8-10,13,15-18,23,27,31-32,36H,7,11-12,14,19-22,24-26H2,1-6H3,(H,42,47)(H,43,52)(H,44,51)(H,45,48);1-6H2
InChIKeySAMNIQXIUBEOKT-UHFFFAOYSA-N
XLogP5.04
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.09
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605662
(2S)-N-[1-[[2-[[(2Z)-2-[amino(tert-butyl)amino]-2-hydrazinylidene-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-[(2-phenylacetyl)amino]-2-phosphanylacetyl]pyrrolidine-2-carboxamide;3-methoxypropan-1-ol
CID 142147205
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
tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605375
4-[2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 59115477
tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58705599
(2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 58605368
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
2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605679
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 67562087
2-[[(1S)-2-[(2S,4R)-2-[[1-[[2-[[2-amino-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
CID 58606004
tert-butyl 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 21017593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCCCC1.CCCC(NC(=O)C1CCCCN1C(=O)CNC(=O)Cc1cccc(OCCC(C)OC)c1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SAMNIQXIUBEOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5O10.C6H12/c1-7-14-31(37(50)39(52)43-25-34(48)45-36(29-16-9-8-10-17-29)40(53)56-41(3,4)5)44-38(51)32-19-11-12-21-46(32)35(49)26-42-33(47)24-28-15-13-18-30(23-28)55-22-20-27(2)54-6;1-2-4-6-5-3-1/h8-10,13,15-18,23,27,31-32,36H,7,11-12,14,19-22,24-26H2,1-6H3,(H,42,47)(H,43,52)(H,44,51)(H,45,48);1-6H2.
What are the key properties of 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?
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 has a molecular weight of 864.09 g/mol, XLogP of 5.04, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).