2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide

C29H45ClN6O4 — CID 156545188

IUPAC2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide
SMILESC=CC(C)(N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(N(CC(C)C)C2CCN(C(=O)CO)CC2)CC1
InChIInChI=1S/C29H45ClN6O4/c1-5-29(4,31)28(40)32-25(18-22-6-8-23(30)9-7-22)27(39)34-14-16-35(17-15-34)36(19-21(2)3)24-10-12-33(13-11-24)26(38)20-37/h5-9,21,24-25,37H,1,10-20,31H2,2-4H3,(H,32,40)/t25-,29?/m1/s1
InChIKeyLHSVAKYJPSNFMA-MIJJZIGMSA-N
MW577.17 g/mol
LogP1.27
Rot. Bonds11

About 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide

2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide (PubChem CID 156545188) has the molecular formula C29H45ClN6O4 and a molecular weight of 577.17 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide
PubChem CID156545188
Molecular FormulaC29H45ClN6O4
Molecular Weight577.17 g/mol
Exact Mass576.32
IUPAC Name2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide
SMILESC=CC(C)(N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(N(CC(C)C)C2CCN(C(=O)CO)CC2)CC1
InChIInChI=1S/C29H45ClN6O4/c1-5-29(4,31)28(40)32-25(18-22-6-8-23(30)9-7-22)27(39)34-14-16-35(17-15-34)36(19-21(2)3)24-10-12-33(13-11-24)26(38)20-37/h5-9,21,24-25,37H,1,10-20,31H2,2-4H3,(H,32,40)/t25-,29?/m1/s1
InChIKeyLHSVAKYJPSNFMA-MIJJZIGMSA-N
XLogP1.27
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.17
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide?
The IUPAC name of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide (CID 156545188) is 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide.
What is the SMILES notation for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide?
The canonical SMILES for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide is C=CC(C)(N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(N(CC(C)C)C2CCN(C(=O)CO)CC2)CC1.
What is the InChIKey of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide?
The InChIKey is LHSVAKYJPSNFMA-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H45ClN6O4/c1-5-29(4,31)28(40)32-25(18-22-6-8-23(30)9-7-22)27(39)34-14-16-35(17-15-34)36(19-21(2)3)24-10-12-33(13-11-24)26(38)20-37/h5-9,21,24-25,37H,1,10-20,31H2,2-4H3,(H,32,40)/t25-,29?/m1/s1.
What are the key properties of 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide?
2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide has a molecular weight of 577.17 g/mol, XLogP of 1.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbut-3-enamide is sourced from PubChem (CID 156545188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).