3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid

C32H39F2N3O6 — CID 163662732

IUPAC3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(OC3C(F)=CC=CC3(C)F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C32H39F2N3O6/c1-30(2,3)35-27(38)24-22(19-10-12-21(13-11-19)42-26-23(33)9-8-15-32(26,7)34)18-37(25(24)28(39)40)20-14-16-36(17-20)29(41)43-31(4,5)6/h8-13,15,18,20,26H,14,16-17H2,1-7H3,(H,35,38)(H,39,40)/t20-,26?,32?/m1/s1
InChIKeyIVUAPRIRHLQTRD-WADLAVEPSA-N
MW599.68 g/mol
LogP6.46
Rot. Bonds6

About 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid

3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid (PubChem CID 163662732) has the molecular formula C32H39F2N3O6 and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
PubChem CID163662732
Molecular FormulaC32H39F2N3O6
Molecular Weight599.68 g/mol
Exact Mass599.28
IUPAC Name3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
SMILESCC(C)(C)NC(=O)c1c(-c2ccc(OC3C(F)=CC=CC3(C)F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C32H39F2N3O6/c1-30(2,3)35-27(38)24-22(19-10-12-21(13-11-19)42-26-23(33)9-8-15-32(26,7)34)18-37(25(24)28(39)40)20-14-16-36(17-20)29(41)43-31(4,5)6/h8-13,15,18,20,26H,14,16-17H2,1-7H3,(H,35,38)(H,39,40)/t20-,26?,32?/m1/s1
InChIKeyIVUAPRIRHLQTRD-WADLAVEPSA-N
XLogP6.46
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

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CID 66882428
CID 66882428
CID 66883666
CID 66883666
CID 118069803
CID 118069803
CID 137472117
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CID 137472122
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CID 140958402
CID 140958402
CID 140958463
CID 140958463
CID 141614229
CID 141614229

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid (CID 163662732) is 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid is CC(C)(C)NC(=O)c1c(-c2ccc(OC3C(F)=CC=CC3(C)F)cc2)cn([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O.
What is the InChIKey of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?
The InChIKey is IVUAPRIRHLQTRD-WADLAVEPSA-N. The full InChI is InChI=1S/C32H39F2N3O6/c1-30(2,3)35-27(38)24-22(19-10-12-21(13-11-19)42-26-23(33)9-8-15-32(26,7)34)18-37(25(24)28(39)40)20-14-16-36(17-20)29(41)43-31(4,5)6/h8-13,15,18,20,26H,14,16-17H2,1-7H3,(H,35,38)(H,39,40)/t20-,26?,32?/m1/s1.
What are the key properties of 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?
3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid has a molecular weight of 599.68 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-4-[4-(2,6-difluoro-6-methylcyclohexa-2,4-dien-1-yl)oxyphenyl]-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 163662732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).