(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

C27H41NO6 — CID 59060100

IUPAC(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N1C[C@@H](OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C27H41NO6/c1-7-11-21(26(32)34-27(4,5)6)22(14-18(2)3)24(29)28-16-20(15-23(28)25(30)31)33-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-23H,7,11,14-17H2,1-6H3,(H,30,31)/t20-,21-,22+,23?/m0/s1
InChIKeyUTLIQGFDASOIPL-JYEDNEFCSA-N
MW475.63 g/mol
LogP4.68
Rot. Bonds11

About (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 59060100) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID59060100
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N1C[C@@H](OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C27H41NO6/c1-7-11-21(26(32)34-27(4,5)6)22(14-18(2)3)24(29)28-16-20(15-23(28)25(30)31)33-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-23H,7,11,14-17H2,1-6H3,(H,30,31)/t20-,21-,22+,23?/m0/s1
InChIKeyUTLIQGFDASOIPL-JYEDNEFCSA-N
XLogP4.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
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
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 59060100) is (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is CCC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N1C[C@@H](OCc2ccccc2)CC1C(=O)O.
What is the InChIKey of (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is UTLIQGFDASOIPL-JYEDNEFCSA-N. The full InChI is InChI=1S/C27H41NO6/c1-7-11-21(26(32)34-27(4,5)6)22(14-18(2)3)24(29)28-16-20(15-23(28)25(30)31)33-17-19-12-9-8-10-13-19/h8-10,12-13,18,20-23H,7,11,14-17H2,1-6H3,(H,30,31)/t20-,21-,22+,23?/m0/s1.
What are the key properties of (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 475.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59060100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).