2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid

C27H38ClN3O7 — CID 23543220

IUPAC2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1OCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H38ClN3O7/c1-27(2,3)38-26(36)30-23(17-8-5-4-6-9-17)25(35)31-13-7-10-20(31)24(34)29-15-18-14-19(28)11-12-21(18)37-16-22(32)33/h11-12,14,17,20,23H,4-10,13,15-16H2,1-3H3,(H,29,34)(H,30,36)(H,32,33)
InChIKeyAEBLDBSDFOICMZ-UHFFFAOYSA-N
MW552.07 g/mol
LogP3.88
Rot. Bonds9

About 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid (PubChem CID 23543220) has the molecular formula C27H38ClN3O7 and a molecular weight of 552.07 g/mol. Its IUPAC name is 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid
PubChem CID23543220
Molecular FormulaC27H38ClN3O7
Molecular Weight552.07 g/mol
Exact Mass551.24
IUPAC Name2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1OCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H38ClN3O7/c1-27(2,3)38-26(36)30-23(17-8-5-4-6-9-17)25(35)31-13-7-10-20(31)24(34)29-15-18-14-19(28)11-12-21(18)37-16-22(32)33/h11-12,14,17,20,23H,4-10,13,15-16H2,1-3H3,(H,29,34)(H,30,36)(H,32,33)
InChIKeyAEBLDBSDFOICMZ-UHFFFAOYSA-N
XLogP3.88
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.07
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 10370457
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166459719
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[2-[(2S)-2-[[1-(2-benzamidoethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262629
(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid (CID 23543220) is 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid is CC(C)(C)OC(=O)NC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1OCC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is AEBLDBSDFOICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O7/c1-27(2,3)38-26(36)30-23(17-8-5-4-6-9-17)25(35)31-13-7-10-20(31)24(34)29-15-18-14-19(28)11-12-21(18)37-16-22(32)33/h11-12,14,17,20,23H,4-10,13,15-16H2,1-3H3,(H,29,34)(H,30,36)(H,32,33).
What are the key properties of 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 552.07 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 23543220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).