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

C68H104N6O13 — CID 162014080

IUPACtert-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
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@@H](CCN(C(=O)Cc3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C38H55N3O7.C30H49N3O6/c1-27(2)41(36(43)29-14-19-33(46-7)34(25-29)47-23-11-22-45-6)32-18-17-31(40(26-32)37(44)48-38(3,4)5)20-21-39(30-15-16-30)35(42)24-28-12-9-8-10-13-28;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/h8-10,12-14,19,25,27,30-32H,11,15-18,20-24,26H2,1-7H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t31-,32+;24-,25-/m01/s1
InChIKeyYTWDUHPTKBUOPW-AZPPAQSVSA-N
MW1213.61 g/mol
LogP11.22
Rot. Bonds28

About 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

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 (PubChem CID 162014080) has the molecular formula C68H104N6O13 and a molecular weight of 1213.61 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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID162014080
Molecular FormulaC68H104N6O13
Molecular Weight1213.61 g/mol
Exact Mass1212.77
IUPAC Nametert-butyl (2R,5R)-2-[2-(cyclopropylamino)ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@@H](CCN(C(=O)Cc3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCNC3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC
InChIInChI=1S/C38H55N3O7.C30H49N3O6/c1-27(2)41(36(43)29-14-19-33(46-7)34(25-29)47-23-11-22-45-6)32-18-17-31(40(26-32)37(44)48-38(3,4)5)20-21-39(30-15-16-30)35(42)24-28-12-9-8-10-13-28;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/h8-10,12-14,19,25,27,30-32H,11,15-18,20-24,26H2,1-7H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t31-,32+;24-,25-/m01/s1
InChIKeyYTWDUHPTKBUOPW-AZPPAQSVSA-N
XLogP11.22
TPSA187.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.61
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)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 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-(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
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 (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 2-[2-[benzoyl(cyclopropyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954221
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
CID 89092998
CID 89092998
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
CID 89092997
CID 89092997
(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 (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534

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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 162014080) is 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.
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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@@H](CCN(C(=O)Cc3ccccc3)C3CC3)N(C(=O)OC(C)(C)C)C2)ccc1OC.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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is YTWDUHPTKBUOPW-AZPPAQSVSA-N. The full InChI is InChI=1S/C38H55N3O7.C30H49N3O6/c1-27(2)41(36(43)29-14-19-33(46-7)34(25-29)47-23-11-22-45-6)32-18-17-31(40(26-32)37(44)48-38(3,4)5)20-21-39(30-15-16-30)35(42)24-28-12-9-8-10-13-28;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/h8-10,12-14,19,25,27,30-32H,11,15-18,20-24,26H2,1-7H3;9,14,19,21,23-25,31H,8,10-13,15-18,20H2,1-7H3/t31-,32+;24-,25-/m01/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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1213.61 g/mol, XLogP of 11.22, 28 rotatable bonds, 1 hydrogen bond donors, and 14 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 (2S,5R)-2-[2-[cyclopropyl-(2-phenylacetyl)amino]ethyl]-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 162014080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).