tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate

C27H48N2O4 — CID 142105874

IUPACtert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESCCCCC1C[C@@H](NC(=O)C2(CC(CCC)C(=O)OC(C)(C)C)CCCC2)CC[C@H]1C(N)=O
InChIInChI=1S/C27H48N2O4/c1-6-8-12-19-17-21(13-14-22(19)23(28)30)29-25(32)27(15-9-10-16-27)18-20(11-7-2)24(31)33-26(3,4)5/h19-22H,6-18H2,1-5H3,(H2,28,30)(H,29,32)/t19?,20?,21-,22+/m0/s1
InChIKeyVPKLCKGUWORQAR-QZNJRLLKSA-N
MW464.69 g/mol
LogP5.27
Rot. Bonds11

About tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate

tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate (PubChem CID 142105874) has the molecular formula C27H48N2O4 and a molecular weight of 464.69 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate
PubChem CID142105874
Molecular FormulaC27H48N2O4
Molecular Weight464.69 g/mol
Exact Mass464.36
IUPAC Nametert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate
SMILESCCCCC1C[C@@H](NC(=O)C2(CC(CCC)C(=O)OC(C)(C)C)CCCC2)CC[C@H]1C(N)=O
InChIInChI=1S/C27H48N2O4/c1-6-8-12-19-17-21(13-14-22(19)23(28)30)29-25(32)27(15-9-10-16-27)18-20(11-7-2)24(31)33-26(3,4)5/h19-22H,6-18H2,1-5H3,(H2,28,30)(H,29,32)/t19?,20?,21-,22+/m0/s1
InChIKeyVPKLCKGUWORQAR-QZNJRLLKSA-N
XLogP5.27
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate with MolForge

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Related Compounds

tert-butyl 2-[[1-[[(2R)-2-methylcyclopropyl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 163599246
3-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]cyclopentanecarbonyl]amino]propanoic acid
CID 163518316
(1S,2R,4R)-4-[[1-[3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-2-carboxypropyl]cyclopentanecarbonyl]amino]-2-butylcyclohexane-1-carboxylic acid
CID 70057284
3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 54401305
ethyl 4-[[1-[2-(ethylsulfonylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylate
CID 54021779
tert-butyl 2-propyldecanoate
CID 141018568
cyclohexylazanium;1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentane-1-carboxylate
CID 22592430
2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
CID 67858011
2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 54344034
cis-(1R,2R)-N-(4-aminocyclohexyl)-2-butylcyclopropane-1-carboxamide
CID 153443780
tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573859
tert-butyl N-[3-(heptan-2-ylamino)cyclopentyl]carbamate
CID 79462216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate?
The IUPAC name of tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate (CID 142105874) is tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate?
The canonical SMILES for tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate is CCCCC1C[C@@H](NC(=O)C2(CC(CCC)C(=O)OC(C)(C)C)CCCC2)CC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate?
The InChIKey is VPKLCKGUWORQAR-QZNJRLLKSA-N. The full InChI is InChI=1S/C27H48N2O4/c1-6-8-12-19-17-21(13-14-22(19)23(28)30)29-25(32)27(15-9-10-16-27)18-20(11-7-2)24(31)33-26(3,4)5/h19-22H,6-18H2,1-5H3,(H2,28,30)(H,29,32)/t19?,20?,21-,22+/m0/s1.
What are the key properties of tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate?
tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate has a molecular weight of 464.69 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[[(1S,4R)-3-butyl-4-carbamoylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoate is sourced from PubChem (CID 142105874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).