tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate

C27H42N2O3 — CID 174427841

IUPACtert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate
SMILESCCC(=O)N(NCC(C)C)C1([C@H](C/C=C/c2ccccc2)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C27H42N2O3/c1-7-24(30)29(28-20-21(2)3)27(18-11-12-19-27)23(25(31)32-26(4,5)6)17-13-16-22-14-9-8-10-15-22/h8-10,13-16,21,23,28H,7,11-12,17-20H2,1-6H3/b16-13+/t23-/m1/s1
InChIKeyZDAGXXGMBDFHDX-HRNYAPDYSA-N
MW442.64 g/mol
LogP5.76
Rot. Bonds10

About tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate

tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate (PubChem CID 174427841) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate
PubChem CID174427841
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Nametert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate
SMILESCCC(=O)N(NCC(C)C)C1([C@H](C/C=C/c2ccccc2)C(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C27H42N2O3/c1-7-24(30)29(28-20-21(2)3)27(18-11-12-19-27)23(25(31)32-26(4,5)6)17-13-16-22-14-9-8-10-15-22/h8-10,13-16,21,23,28H,7,11-12,17-20H2,1-6H3/b16-13+/t23-/m1/s1
InChIKeyZDAGXXGMBDFHDX-HRNYAPDYSA-N
XLogP5.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[3-cyclopentylpropanoyl-(2-methylpropylamino)amino]-5-phenylpent-4-enoate
CID 91581791
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S)-2-[4-methylpentanoyl-[2-methylpropyl-[2-(2H-tetrazol-5-yl)acetyl]amino]amino]-5-phenylpent-4-enoate
CID 91254744
tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
CID 70238670
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl 2-[2-(1,3-dioxo-5-phenylpent-4-en-2-yl)-2-propanoylhydrazinyl]acetate
CID 54117727
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
tert-butyl (2S)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-(4-methylpentanoyl)amino]-5-phenylpent-4-enoate
CID 91078487
(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 90737365
5-phenylpent-4-en-2-yl carbamate
CID 175428401
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate (CID 174427841) is tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate is CCC(=O)N(NCC(C)C)C1([C@H](C/C=C/c2ccccc2)C(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate?
The InChIKey is ZDAGXXGMBDFHDX-HRNYAPDYSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-7-24(30)29(28-20-21(2)3)27(18-11-12-19-27)23(25(31)32-26(4,5)6)17-13-16-22-14-9-8-10-15-22/h8-10,13-16,21,23,28H,7,11-12,17-20H2,1-6H3/b16-13+/t23-/m1/s1.
What are the key properties of tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate?
tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate has a molecular weight of 442.64 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-[1-[(2-methylpropylamino)-propanoylamino]cyclopentyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 174427841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).