(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

C32H50FN3O7 — CID 44583366

IUPAC(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H46FN3O3.C4H4O4/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23;5-3(6)1-2-4(7)8/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,26+,28-;/m1./s1
InChIKeyZGOUUOBWTNHGQN-JBNHCFSZSA-N
MW607.76 g/mol
LogP4.52
Rot. Bonds14

About (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide

(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (PubChem CID 44583366) has the molecular formula C32H50FN3O7 and a molecular weight of 607.76 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
PubChem CID44583366
Molecular FormulaC32H50FN3O7
Molecular Weight607.76 g/mol
Exact Mass607.36
IUPAC Name(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H46FN3O3.C4H4O4/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23;5-3(6)1-2-4(7)8/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,26+,28-;/m1./s1
InChIKeyZGOUUOBWTNHGQN-JBNHCFSZSA-N
XLogP4.52
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.76
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide (CID 44583366) is (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
The InChIKey is ZGOUUOBWTNHGQN-JBNHCFSZSA-N. The full InChI is InChI=1S/C28H46FN3O3.C4H4O4/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23;5-3(6)1-2-4(7)8/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,26+,28-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide?
(E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 4.52, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide is sourced from PubChem (CID 44583366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).