methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate

C23H34N2O7 — CID 59907088

IUPACmethyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)c1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C23H34N2O7/c1-23(2,3)19(24-20(28)15-8-7-9-16(27)12-15)21(29)25-14-17(32-11-6-5-10-26)13-18(25)22(30)31-4/h7-9,12,17-19,26-27H,5-6,10-11,13-14H2,1-4H3,(H,24,28)/t17-,18+,19-/m1/s1
InChIKeyXQNFKGZSQPCTQV-CEXWTWQISA-N
MW450.53 g/mol
LogP1.47
Rot. Bonds9

About methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate (PubChem CID 59907088) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate
PubChem CID59907088
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)c1cccc(O)c1)C(C)(C)C
InChIInChI=1S/C23H34N2O7/c1-23(2,3)19(24-20(28)15-8-7-9-16(27)12-15)21(29)25-14-17(32-11-6-5-10-26)13-18(25)22(30)31-4/h7-9,12,17-19,26-27H,5-6,10-11,13-14H2,1-4H3,(H,24,28)/t17-,18+,19-/m1/s1
InChIKeyXQNFKGZSQPCTQV-CEXWTWQISA-N
XLogP1.47
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 59917306
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
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 88969432
(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 89032606
methyl 1-[3,3-dimethyl-2-(propoxycarbonylamino)butanoyl]-4-[ethyl(methyl)carbamoyl]oxypyrrolidine-2-carboxylate
CID 123964071
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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-ethenylfluoren-9-ylidene)amino]oxypyrrolidine-2-carboxylate
CID 91105203
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 45379617

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate (CID 59907088) is methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OCCCCO)CN1C(=O)[C@@H](NC(=O)c1cccc(O)c1)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate?
The InChIKey is XQNFKGZSQPCTQV-CEXWTWQISA-N. The full InChI is InChI=1S/C23H34N2O7/c1-23(2,3)19(24-20(28)15-8-7-9-16(27)12-15)21(29)25-14-17(32-11-6-5-10-26)13-18(25)22(30)31-4/h7-9,12,17-19,26-27H,5-6,10-11,13-14H2,1-4H3,(H,24,28)/t17-,18+,19-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(4-hydroxybutoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59907088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).