1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

C27H35N3O6 — CID 23595192

IUPAC1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cccc(-c3ccccc3)n2)CC1C(=O)O)C(C)(C)C
InChIInChI=1S/C27H35N3O6/c1-26(2,3)22(29-25(34)36-27(4,5)6)23(31)30-16-18(15-20(30)24(32)33)35-21-14-10-13-19(28-21)17-11-8-7-9-12-17/h7-14,18,20,22H,15-16H2,1-6H3,(H,29,34)(H,32,33)
InChIKeyYZTZVZFRRFXCIY-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.12
Rot. Bonds6

About 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 23595192) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
PubChem CID23595192
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cccc(-c3ccccc3)n2)CC1C(=O)O)C(C)(C)C
InChIInChI=1S/C27H35N3O6/c1-26(2,3)22(29-25(34)36-27(4,5)6)23(31)30-16-18(15-20(30)24(32)33)35-21-14-10-13-19(28-21)17-11-8-7-9-12-17/h7-14,18,20,22H,15-16H2,1-6H3,(H,29,34)(H,32,33)
InChIKeyYZTZVZFRRFXCIY-UHFFFAOYSA-N
XLogP4.12
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(2-phenyl-6-thiophen-2-yl-4-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595173
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(5-pyridin-4-yl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 70642811
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethoxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 143358699
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-2-carboxylic acid
CID 58593793
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 68797694
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 58594057
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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid (CID 23595192) is 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)N1CC(Oc2cccc(-c3ccccc3)n2)CC1C(=O)O)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is YZTZVZFRRFXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-26(2,3)22(29-25(34)36-27(4,5)6)23(31)30-16-18(15-20(30)24(32)33)35-21-14-10-13-19(28-21)17-11-8-7-9-12-17/h7-14,18,20,22H,15-16H2,1-6H3,(H,29,34)(H,32,33).
What are the key properties of 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid?
1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23595192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).