tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol

C78H132N2O8 — CID 159325194

IUPACtert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol
SMILESCC(C)(C)OC(=O)/C=C/CCC1CCCCC1.CC(C)(C)OC(=O)C[C@@H](N)CCC1CCCCC1.C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC1CCCCC1)CC(=O)OC(C)(C)C.O=CCCC1CCCCC1.OCCCC1CCCCC1
InChIInChI=1S/C30H43NO2.C15H29NO2.C15H26O2.C9H18O.C9H16O/c1-24(27-18-12-7-13-19-27)31(23-26-16-10-6-11-17-26)28(22-29(32)33-30(2,3)4)21-20-25-14-8-5-9-15-25;1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12;1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13;2*10-8-4-7-9-5-2-1-3-6-9/h6-7,10-13,16-19,24-25,28H,5,8-9,14-15,20-23H2,1-4H3;12-13H,4-11,16H2,1-3H3;8,12-13H,4-7,9-11H2,1-3H3;9-10H,1-8H2;8-9H,1-7H2/b;;12-8+;;/t24-,28-;13-;;;/m00.../s1
InChIKeyLEGRDYPVCIBSTM-WVYYMBSISA-N
MW1225.92 g/mol
LogP20.25
Rot. Bonds25

About tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol

tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol (PubChem CID 159325194) has the molecular formula C78H132N2O8 and a molecular weight of 1225.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol
PubChem CID159325194
Molecular FormulaC78H132N2O8
Molecular Weight1225.92 g/mol
Exact Mass1225.00
IUPAC Nametert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol
SMILESCC(C)(C)OC(=O)/C=C/CCC1CCCCC1.CC(C)(C)OC(=O)C[C@@H](N)CCC1CCCCC1.C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC1CCCCC1)CC(=O)OC(C)(C)C.O=CCCC1CCCCC1.OCCCC1CCCCC1
InChIInChI=1S/C30H43NO2.C15H29NO2.C15H26O2.C9H18O.C9H16O/c1-24(27-18-12-7-13-19-27)31(23-26-16-10-6-11-17-26)28(22-29(32)33-30(2,3)4)21-20-25-14-8-5-9-15-25;1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12;1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13;2*10-8-4-7-9-5-2-1-3-6-9/h6-7,10-13,16-19,24-25,28H,5,8-9,14-15,20-23H2,1-4H3;12-13H,4-11,16H2,1-3H3;8,12-13H,4-7,9-11H2,1-3H3;9-10H,1-8H2;8-9H,1-7H2/b;;12-8+;;/t24-,28-;13-;;;/m00.../s1
InChIKeyLEGRDYPVCIBSTM-WVYYMBSISA-N
XLogP20.25
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.92
LogP ≤ 520.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-aminohexan-1-ol;(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoic acid;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]heptanoate;tert-butyl (E)-hept-2-enoate;tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate;pentanal;[(2R)-4-phenylbutan-2-yl]benzene;sulfane
CID 159520764
CID 159707646
CID 159707646
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
dipentan-3-yl (E,6R)-6-[benzyl-[(1R)-1-phenylethyl]amino]oct-2-enedioate
CID 100977450
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 102433112
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol?
The IUPAC name of tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol (CID 159325194) is tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol.
What is the SMILES notation for tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol?
The canonical SMILES for tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol is CC(C)(C)OC(=O)/C=C/CCC1CCCCC1.CC(C)(C)OC(=O)C[C@@H](N)CCC1CCCCC1.C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CCC1CCCCC1)CC(=O)OC(C)(C)C.O=CCCC1CCCCC1.OCCCC1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol?
The InChIKey is LEGRDYPVCIBSTM-WVYYMBSISA-N. The full InChI is InChI=1S/C30H43NO2.C15H29NO2.C15H26O2.C9H18O.C9H16O/c1-24(27-18-12-7-13-19-27)31(23-26-16-10-6-11-17-26)28(22-29(32)33-30(2,3)4)21-20-25-14-8-5-9-15-25;1-15(2,3)18-14(17)11-13(16)10-9-12-7-5-4-6-8-12;1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13;2*10-8-4-7-9-5-2-1-3-6-9/h6-7,10-13,16-19,24-25,28H,5,8-9,14-15,20-23H2,1-4H3;12-13H,4-11,16H2,1-3H3;8,12-13H,4-7,9-11H2,1-3H3;9-10H,1-8H2;8-9H,1-7H2/b;;12-8+;;/t24-,28-;13-;;;/m00.../s1.
What are the key properties of tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol?
tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol has a molecular weight of 1225.92 g/mol, XLogP of 20.25, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-5-cyclohexylpentanoate;tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-cyclohexylpentanoate;tert-butyl (E)-5-cyclohexylpent-2-enoate;3-cyclohexylpropanal;3-cyclohexylpropan-1-ol is sourced from PubChem (CID 159325194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).