tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate

C42H54N2O9 — CID 58005811

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(-c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N(Cc3cc(OC)cc(OCCCOC)c3)C3CC3)c2)cc1
InChIInChI=1S/C42H54N2O9/c1-7-50-39(45)28-52-34-16-12-30(13-17-34)31-10-8-11-32(24-31)37-18-19-43(41(47)53-42(2,3)4)27-38(37)40(46)44(33-14-15-33)26-29-22-35(49-6)25-36(23-29)51-21-9-20-48-5/h8,10-13,16-17,22-25,33,37-38H,7,9,14-15,18-21,26-28H2,1-6H3/t37-,38+/m1/s1
InChIKeyDPEVMSGNXLJNBN-AMAPPZPBSA-N
MW730.90 g/mol
LogP7.25
Rot. Bonds16

About tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 58005811) has the molecular formula C42H54N2O9 and a molecular weight of 730.90 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
PubChem CID58005811
Molecular FormulaC42H54N2O9
Molecular Weight730.90 g/mol
Exact Mass730.38
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccc(-c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N(Cc3cc(OC)cc(OCCCOC)c3)C3CC3)c2)cc1
InChIInChI=1S/C42H54N2O9/c1-7-50-39(45)28-52-34-16-12-30(13-17-34)31-10-8-11-32(24-31)37-18-19-43(41(47)53-42(2,3)4)27-38(37)40(46)44(33-14-15-33)26-29-22-35(49-6)25-36(23-29)51-21-9-20-48-5/h8,10-13,16-17,22-25,33,37-38H,7,9,14-15,18-21,26-28H2,1-6H3/t37-,38+/m1/s1
InChIKeyDPEVMSGNXLJNBN-AMAPPZPBSA-N
XLogP7.25
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S)-3-[cyclopropyl-[[2-fluoro-3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58483810
2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)-2,3-dihydroindol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]acetic acid
CID 70951532
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxymethyl)phenyl]methyl]carbamoyl]-4-[3-(trifluoromethylsulfinyloxy)phenyl]piperidine-1-carboxylate
CID 70894594
1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 58005525
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (3R,4S)-3-[cyclopropyl(3H-inden-1-ylmethyl)carbamoyl]-4-[3-[4-[3-(2-methoxycarbonylpyrrolidin-1-yl)propoxy]phenyl]phenyl]piperidine-1-carboxylate
CID 58483792
tert-butyl (3R,4S)-3-[cyclopropyl-[2,2-difluoro-4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-[3-(4-methoxyphenyl)phenyl]piperidine-1-carboxylate
CID 58005543
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-nitrophenyl)phenyl]piperidine-1-carboxylate
CID 58006033
tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
CID 86639853
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005888
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005935

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate (CID 58005811) is tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate is CCOC(=O)COc1ccc(-c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)N(Cc3cc(OC)cc(OCCCOC)c3)C3CC3)c2)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is DPEVMSGNXLJNBN-AMAPPZPBSA-N. The full InChI is InChI=1S/C42H54N2O9/c1-7-50-39(45)28-52-34-16-12-30(13-17-34)31-10-8-11-32(24-31)37-18-19-43(41(47)53-42(2,3)4)27-38(37)40(46)44(33-14-15-33)26-29-22-35(49-6)25-36(23-29)51-21-9-20-48-5/h8,10-13,16-17,22-25,33,37-38H,7,9,14-15,18-21,26-28H2,1-6H3/t37-,38+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 730.90 g/mol, XLogP of 7.25, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-[3-[4-(2-ethoxy-2-oxoethoxy)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).