methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride

C52H75ClN4O12 — CID 158783832

IUPACmethyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C(C)(C)C.Cl
InChIInChI=1S/C30H40N2O7.C22H34N2O5.ClH/c1-30(2,3)27(31-26(34)17-22-12-8-13-23(33)16-22)28(35)32-19-24(18-25(32)29(36)37-4)39-15-9-14-38-20-21-10-6-5-7-11-21;1-22(2,3)19(23)20(25)24-14-17(13-18(24)21(26)27-4)29-12-8-11-28-15-16-9-6-5-7-10-16;/h5-8,10-13,16,24-25,27,33H,9,14-15,17-20H2,1-4H3,(H,31,34);5-7,9-10,17-19H,8,11-15,23H2,1-4H3;1H/t24-,25+,27-;17-,18+,19-;/m11./s1
InChIKeyBPTMBNPSKAGGFT-ZAZUUOLYSA-N
MW983.64 g/mol
LogP5.78
Rot. Bonds21

About methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 158783832) has the molecular formula C52H75ClN4O12 and a molecular weight of 983.64 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID158783832
Molecular FormulaC52H75ClN4O12
Molecular Weight983.64 g/mol
Exact Mass982.51
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C(C)(C)C.Cl
InChIInChI=1S/C30H40N2O7.C22H34N2O5.ClH/c1-30(2,3)27(31-26(34)17-22-12-8-13-23(33)16-22)28(35)32-19-24(18-25(32)29(36)37-4)39-15-9-14-38-20-21-10-6-5-7-11-21;1-22(2,3)19(23)20(25)24-14-17(13-18(24)21(26)27-4)29-12-8-11-28-15-16-9-6-5-7-10-16;/h5-8,10-13,16,24-25,27,33H,9,14-15,17-20H2,1-4H3,(H,31,34);5-7,9-10,17-19H,8,11-15,23H2,1-4H3;1H/t24-,25+,27-;17-,18+,19-;/m11./s1
InChIKeyBPTMBNPSKAGGFT-ZAZUUOLYSA-N
XLogP5.78
TPSA205.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.64
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 159659079
methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate
CID 59907088
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 59917306
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
bis((3S,19R,21S)-3-tert-butyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-2,5-dioxo-13,18-dioxa-1,4-diazatricyclo[17.2.1.07,12]docosa-7,9,11-triene-21-carboxamide);methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 158218722
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
CID 168917300
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 158783832) is methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](N)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](OCCCOCc2ccccc2)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C(C)(C)C.Cl.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is BPTMBNPSKAGGFT-ZAZUUOLYSA-N. The full InChI is InChI=1S/C30H40N2O7.C22H34N2O5.ClH/c1-30(2,3)27(31-26(34)17-22-12-8-13-23(33)16-22)28(35)32-19-24(18-25(32)29(36)37-4)39-15-9-14-38-20-21-10-6-5-7-11-21;1-22(2,3)19(23)20(25)24-14-17(13-18(24)21(26)27-4)29-12-8-11-28-15-16-9-6-5-7-10-16;/h5-8,10-13,16,24-25,27,33H,9,14-15,17-20H2,1-4H3,(H,31,34);5-7,9-10,17-19H,8,11-15,23H2,1-4H3;1H/t24-,25+,27-;17-,18+,19-;/m11./s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 983.64 g/mol, XLogP of 5.78, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158783832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).