tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C66H106N6O15 — CID 158069565

IUPACtert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCOC(=O)CCC(=O)N(CC[C@H]1CC[C@@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CN1C(=O)OC(C)(C)C)C1CC1.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C36H57N3O9.C30H49N3O6/c1-9-46-33(41)18-17-32(40)37(27-12-13-27)20-19-28-14-15-29(24-38(28)35(43)48-36(4,5)6)39(25(2)3)34(42)26-11-16-30(45-8)31(23-26)47-22-10-21-44-7;1-21(2)33(28(34)22-9-14-26(37-7)27(19-22)38-18-8-17-36-6)25-13-12-24(15-16-31-23-10-11-23)32(20-25)29(35)39-30(3,4)5/h11,16,23,25,27-29H,9-10,12-15,17-22,24H2,1-8H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t28-,29-;24-,25-/m11/s1
InChIKeyFLQVLHBIZXBVAD-PHNLGHSNSA-N
MW1223.60 g/mol
LogP10.32
Rot. Bonds30

About tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 158069565) has the molecular formula C66H106N6O15 and a molecular weight of 1223.60 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID158069565
Molecular FormulaC66H106N6O15
Molecular Weight1223.60 g/mol
Exact Mass1222.77
IUPAC Nametert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCCOC(=O)CCC(=O)N(CC[C@H]1CC[C@@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CN1C(=O)OC(C)(C)C)C1CC1.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C36H57N3O9.C30H49N3O6/c1-9-46-33(41)18-17-32(40)37(27-12-13-27)20-19-28-14-15-29(24-38(28)35(43)48-36(4,5)6)39(25(2)3)34(42)26-11-16-30(45-8)31(23-26)47-22-10-21-44-7;1-21(2)33(28(34)22-9-14-26(37-7)27(19-22)38-18-8-17-36-6)25-13-12-24(15-16-31-23-10-11-23)32(20-25)29(35)39-30(3,4)5/h11,16,23,25,27-29H,9-10,12-15,17-22,24H2,1-8H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t28-,29-;24-,25-/m11/s1
InChIKeyFLQVLHBIZXBVAD-PHNLGHSNSA-N
XLogP10.32
TPSA213.72 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.60
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 162014080
tert-butyl 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954221
tert-butyl 2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70910440
tert-butyl (2R,5R)-2-[2-[cyclopropyl-[2-(3-ethoxycarbonylphenyl)acetyl]amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;3-[2-[cyclopropyl-[2-[(2R,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]amino]-2-oxoethyl]benzoic acid
CID 160626966
tert-butyl 5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-2-[2-[(2-phenylacetyl)-propan-2-ylamino]ethyl]piperidine-1-carboxylate
CID 70954200
tert-butyl (2S)-2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223926
tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;N-[(3R,6R)-6-[2-[[2-(3-cyanophenyl)acetyl]-cyclopropylamino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 161192727
(2R,5R)-2-[2-[(2-cyclohexylacetyl)-cyclopropylamino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 68662427
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
CID 89092997
CID 89092997
CID 89092998
CID 89092998

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 158069565) is tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is CCOC(=O)CCC(=O)N(CC[C@H]1CC[C@@H](N(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)CN1C(=O)OC(C)(C)C)C1CC1.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.
What is the InChIKey of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is FLQVLHBIZXBVAD-PHNLGHSNSA-N. The full InChI is InChI=1S/C36H57N3O9.C30H49N3O6/c1-9-46-33(41)18-17-32(40)37(27-12-13-27)20-19-28-14-15-29(24-38(28)35(43)48-36(4,5)6)39(25(2)3)34(42)26-11-16-30(45-8)31(23-26)47-22-10-21-44-7;1-21(2)33(28(34)22-9-14-26(37-7)27(19-22)38-18-8-17-36-6)25-13-12-24(15-16-31-23-10-11-23)32(20-25)29(35)39-30(3,4)5/h11,16,23,25,27-29H,9-10,12-15,17-22,24H2,1-8H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t28-,29-;24-,25-/m11/s1.
What are the key properties of tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1223.60 g/mol, XLogP of 10.32, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2R,5R)-2-[2-[cyclopropyl-(4-ethoxy-4-oxobutanoyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158069565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).