(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

C26H39N3O6 — CID 143358699

IUPAC(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCN2CCc3ccccc3C2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C26H39N3O6/c1-25(2,3)21(27-24(33)35-26(4,5)6)22(30)29-15-19(13-20(29)23(31)32)34-16-28-12-11-17-9-7-8-10-18(17)14-28/h7-10,19-21H,11-16H2,1-6H3,(H,27,33)(H,31,32)/t19-,20+,21-/m1/s1
InChIKeyRRHNBJIGVODBAL-QHAWAJNXSA-N
MW489.61 g/mol
LogP3.01
Rot. Bonds6

About (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

(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 (PubChem CID 143358699) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143358699
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCN2CCc3ccccc3C2)C[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C26H39N3O6/c1-25(2,3)21(27-24(33)35-26(4,5)6)22(30)29-15-19(13-20(29)23(31)32)34-16-28-12-11-17-9-7-8-10-18(17)14-28/h7-10,19-21H,11-16H2,1-6H3,(H,27,33)(H,31,32)/t19-,20+,21-/m1/s1
InChIKeyRRHNBJIGVODBAL-QHAWAJNXSA-N
XLogP3.01
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
(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-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 58594057
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-ylsulfonylpyrrolidine-2-carboxylic acid
CID 58593802
(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
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
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCN2CCc3ccccc3C2)C[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is RRHNBJIGVODBAL-QHAWAJNXSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-25(2,3)21(27-24(33)35-26(4,5)6)22(30)29-15-19(13-20(29)23(31)32)34-16-28-12-11-17-9-7-8-10-18(17)14-28/h7-10,19-21H,11-16H2,1-6H3,(H,27,33)(H,31,32)/t19-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143358699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).