(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide

C33H47BN4O5 — CID 142596561

IUPAC(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)NC(Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C33H47BN4O5/c1-21(2)16-24(20-35)30(40)36-15-11-10-14-26(37-22(3)39)31(41)38-29(17-23-12-8-7-9-13-23)34-42-28-19-25-18-27(32(25,4)5)33(28,6)43-34/h7-9,12-13,16,21,25-29H,10-11,14-15,17-19H2,1-6H3,(H,36,40)(H,37,39)(H,38,41)/b24-16+/t25-,26-,27-,28+,29?,33-/m0/s1
InChIKeyLXPBUIFUAOTKCB-MUQJUORKSA-N
MW590.57 g/mol
LogP3.88
Rot. Bonds13

About (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide

(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide (PubChem CID 142596561) has the molecular formula C33H47BN4O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide
PubChem CID142596561
Molecular FormulaC33H47BN4O5
Molecular Weight590.57 g/mol
Exact Mass590.36
IUPAC Name(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)NC(Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C33H47BN4O5/c1-21(2)16-24(20-35)30(40)36-15-11-10-14-26(37-22(3)39)31(41)38-29(17-23-12-8-7-9-13-23)34-42-28-19-25-18-27(32(25,4)5)33(28,6)43-34/h7-9,12-13,16,21,25-29H,10-11,14-15,17-19H2,1-6H3,(H,36,40)(H,37,39)(H,38,41)/b24-16+/t25-,26-,27-,28+,29?,33-/m0/s1
InChIKeyLXPBUIFUAOTKCB-MUQJUORKSA-N
XLogP3.88
TPSA129.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[(2S)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methyl]-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163952400
[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 142596160
3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 150113648
(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-(4-phenylmethoxybutyl)butanediamide
CID 90655055
(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide
CID 90655051
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
(2S)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanamide
CID 10280293
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
N-[(2R)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]butan-2-yl]pyrazine-2-carboxamide
CID 156632026
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
1-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide (CID 142596561) is (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide is CC(=O)N[C@@H](CCCCNC(=O)/C(C#N)=C/C(C)C)C(=O)NC(Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide?
The InChIKey is LXPBUIFUAOTKCB-MUQJUORKSA-N. The full InChI is InChI=1S/C33H47BN4O5/c1-21(2)16-24(20-35)30(40)36-15-11-10-14-26(37-22(3)39)31(41)38-29(17-23-12-8-7-9-13-23)34-42-28-19-25-18-27(32(25,4)5)33(28,6)43-34/h7-9,12-13,16,21,25-29H,10-11,14-15,17-19H2,1-6H3,(H,36,40)(H,37,39)(H,38,41)/b24-16+/t25-,26-,27-,28+,29?,33-/m0/s1.
What are the key properties of (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide?
(E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide has a molecular weight of 590.57 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5S)-5-acetamido-6-oxo-6-[[2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]hexyl]-2-cyano-4-methylpent-2-enamide is sourced from PubChem (CID 142596561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).