tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride

C90H137ClN8O22 — CID 158045869

IUPACtert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride
SMILESCCOCC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.Cl
InChIInChI=1S/C33H47N3O8.C28H39N3O6.C25H40N2O7.C4H10O.ClH/c1-23(2)36(30(37)25-14-15-27(41-7)28(18-25)42-17-11-16-40-6)21-26-20-35(32(39)44-33(3,4)5)22-29(26)43-31(38)34-19-24-12-9-8-10-13-24;1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;1-3-5-4-2;/h8-10,12-15,18,23,26,29H,11,16-17,19-22H2,1-7H3,(H,34,38);5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33);9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;3-4H2,1-2H3;1H/t26-,29+;23-,26+;19-,20+;;/m000../s1
InChIKeyQTQOPVYLSUMUSE-GVDVERJFSA-N
MW1718.57 g/mol
LogP13.25
Rot. Bonds38

About tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride

tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride (PubChem CID 158045869) has the molecular formula C90H137ClN8O22 and a molecular weight of 1718.57 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride
PubChem CID158045869
Molecular FormulaC90H137ClN8O22
Molecular Weight1718.57 g/mol
Exact Mass1716.95
IUPAC Nametert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride
SMILESCCOCC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.Cl
InChIInChI=1S/C33H47N3O8.C28H39N3O6.C25H40N2O7.C4H10O.ClH/c1-23(2)36(30(37)25-14-15-27(41-7)28(18-25)42-17-11-16-40-6)21-26-20-35(32(39)44-33(3,4)5)22-29(26)43-31(38)34-19-24-12-9-8-10-13-24;1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;1-3-5-4-2;/h8-10,12-15,18,23,26,29H,11,16-17,19-22H2,1-7H3,(H,34,38);5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33);9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;3-4H2,1-2H3;1H/t26-,29+;23-,26+;19-,20+;;/m000../s1
InChIKeyQTQOPVYLSUMUSE-GVDVERJFSA-N
XLogP13.25
TPSA321.23 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.57
LogP ≤ 513.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride?
The IUPAC name of tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride (CID 158045869) is tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride.
What is the SMILES notation for tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride?
The canonical SMILES for tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride is CCOCC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.Cl.
What is the InChIKey of tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride?
The InChIKey is QTQOPVYLSUMUSE-GVDVERJFSA-N. The full InChI is InChI=1S/C33H47N3O8.C28H39N3O6.C25H40N2O7.C4H10O.ClH/c1-23(2)36(30(37)25-14-15-27(41-7)28(18-25)42-17-11-16-40-6)21-26-20-35(32(39)44-33(3,4)5)22-29(26)43-31(38)34-19-24-12-9-8-10-13-24;1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21;1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6;1-3-5-4-2;/h8-10,12-15,18,23,26,29H,11,16-17,19-22H2,1-7H3,(H,34,38);5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33);9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3;3-4H2,1-2H3;1H/t26-,29+;23-,26+;19-,20+;;/m000../s1.
What are the key properties of tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride?
tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride has a molecular weight of 1718.57 g/mol, XLogP of 13.25, 38 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(benzylcarbamoyloxy)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate;ethoxyethane;[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate;hydrochloride is sourced from PubChem (CID 158045869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).