bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate

C56H82Cl2N8O14 — CID 87270524

IUPACbis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate
SMILESCN[C@@H](CNC(=O)N1CCC[C@@H](C(OCCN(OC(=O)/C=C/C(=O)ON(CCOC(c2cccc(Cl)c2)[C@@H]2CCCN(C(=O)NC[C@@H](C[C@H]3CCCOC3)NC)C2)C(=O)OC)C(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIInChI=1S/C56H82Cl2N8O14/c1-59-47(29-39-11-9-25-75-37-39)33-61-53(69)63-21-7-15-43(35-63)51(41-13-5-17-45(57)31-41)77-27-23-65(55(71)73-3)79-49(67)19-20-50(68)80-66(56(72)74-4)24-28-78-52(42-14-6-18-46(58)32-42)44-16-8-22-64(36-44)54(70)62-34-48(60-2)30-40-12-10-26-76-38-40/h5-6,13-14,17-20,31-32,39-40,43-44,47-48,51-52,59-60H,7-12,15-16,21-30,33-38H2,1-4H3,(H,61,69)(H,62,70)/b20-19+/t39-,40-,43-,44-,47-,48-,51?,52?/m1/s1
InChIKeyADWAHZBQCBINFN-RTUSAWOISA-N
MW1162.22 g/mol
LogP7.07
Rot. Bonds24

About bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate

bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate (PubChem CID 87270524) has the molecular formula C56H82Cl2N8O14 and a molecular weight of 1162.22 g/mol. Its IUPAC name is bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate
PubChem CID87270524
Molecular FormulaC56H82Cl2N8O14
Molecular Weight1162.22 g/mol
Exact Mass1160.53
IUPAC Namebis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate
SMILESCN[C@@H](CNC(=O)N1CCC[C@@H](C(OCCN(OC(=O)/C=C/C(=O)ON(CCOC(c2cccc(Cl)c2)[C@@H]2CCCN(C(=O)NC[C@@H](C[C@H]3CCCOC3)NC)C2)C(=O)OC)C(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIInChI=1S/C56H82Cl2N8O14/c1-59-47(29-39-11-9-25-75-37-39)33-61-53(69)63-21-7-15-43(35-63)51(41-13-5-17-45(57)31-41)77-27-23-65(55(71)73-3)79-49(67)19-20-50(68)80-66(56(72)74-4)24-28-78-52(42-14-6-18-46(58)32-42)44-16-8-22-64(36-44)54(70)62-34-48(60-2)30-40-12-10-26-76-38-40/h5-6,13-14,17-20,31-32,39-40,43-44,47-48,51-52,59-60H,7-12,15-16,21-30,33-38H2,1-4H3,(H,61,69)(H,62,70)/b20-19+/t39-,40-,43-,44-,47-,48-,51?,52?/m1/s1
InChIKeyADWAHZBQCBINFN-RTUSAWOISA-N
XLogP7.07
TPSA237.34 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.22
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate with MolForge

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Related Compounds

methyl N-[2-[(R)-(3,5-difluorophenyl)-[1-[[(2R)-2-(methylamino)-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 24812281
tert-butyl N-[(2R)-5-[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidin-1-yl]-1-[(3R)-oxan-3-yl]-5-oxopentan-2-yl]-N-methylcarbamate;methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[(4R)-4-(methylamino)-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 162221872
2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methylcarbamic acid
CID 69266367
methyl N-[2-[(R)-[(3R)-1-[(4R)-4-amino-5-[(3R)-oxan-3-yl]pentanoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 157108333
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 67365160
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-ethylcarbamate
CID 68711863
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-[(3R)-6,6-dimethyloxan-3-yl]-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201492
methyl N-[2-[(R)-(5-chloro-2-methylphenyl)-[(3R)-1-[[(2S)-2-(ethylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 58011570
methyl N-[2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68711946

Frequently Asked Questions

What is the IUPAC name of bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate?
The IUPAC name of bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate (CID 87270524) is bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate is CN[C@@H](CNC(=O)N1CCC[C@@H](C(OCCN(OC(=O)/C=C/C(=O)ON(CCOC(c2cccc(Cl)c2)[C@@H]2CCCN(C(=O)NC[C@@H](C[C@H]3CCCOC3)NC)C2)C(=O)OC)C(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1.
What is the InChIKey of bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate?
The InChIKey is ADWAHZBQCBINFN-RTUSAWOISA-N. The full InChI is InChI=1S/C56H82Cl2N8O14/c1-59-47(29-39-11-9-25-75-37-39)33-61-53(69)63-21-7-15-43(35-63)51(41-13-5-17-45(57)31-41)77-27-23-65(55(71)73-3)79-49(67)19-20-50(68)80-66(56(72)74-4)24-28-78-52(42-14-6-18-46(58)32-42)44-16-8-22-64(36-44)54(70)62-34-48(60-2)30-40-12-10-26-76-38-40/h5-6,13-14,17-20,31-32,39-40,43-44,47-48,51-52,59-60H,7-12,15-16,21-30,33-38H2,1-4H3,(H,61,69)(H,62,70)/b20-19+/t39-,40-,43-,44-,47-,48-,51?,52?/m1/s1.
What are the key properties of bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate?
bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate has a molecular weight of 1162.22 g/mol, XLogP of 7.07, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(3-chlorophenyl)-[(3R)-1-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl-methoxycarbonylamino] (E)-but-2-enedioate is sourced from PubChem (CID 87270524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).