tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol

C28H45N3O7 — CID 142091017

IUPACtert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol
SMILESCN(C(=O)NC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1CCCCC1)c1cccc(O)c1.OCCCO
InChIInChI=1S/C25H37N3O5.C3H8O2/c1-25(2,3)33-23(31)20-14-9-15-28(20)22(30)21(17-10-6-5-7-11-17)26-24(32)27(4)18-12-8-13-19(29)16-18;4-2-1-3-5/h8,12-13,16-17,20-21,29H,5-7,9-11,14-15H2,1-4H3,(H,26,32);4-5H,1-3H2
InChIKeyKUCGTRQRAQBYTB-UHFFFAOYSA-N
MW535.68 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol

tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol (PubChem CID 142091017) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol.

Molecular Properties

Compound Nametert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol
PubChem CID142091017
Molecular FormulaC28H45N3O7
Molecular Weight535.68 g/mol
Exact Mass535.33
IUPAC Nametert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol
SMILESCN(C(=O)NC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1CCCCC1)c1cccc(O)c1.OCCCO
InChIInChI=1S/C25H37N3O5.C3H8O2/c1-25(2,3)33-23(31)20-14-9-15-28(20)22(30)21(17-10-6-5-7-11-17)26-24(32)27(4)18-12-8-13-19(29)16-18;4-2-1-3-5/h8,12-13,16-17,20-21,29H,5-7,9-11,14-15H2,1-4H3,(H,26,32);4-5H,1-3H2
InChIKeyKUCGTRQRAQBYTB-UHFFFAOYSA-N
XLogP3.18
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
CID 142091022
3-cyclopentyl-1-(3-hydroxyphenyl)-1-methylurea
CID 107734155
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 146158007
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(4-hydroxy-2-methylbutan-2-yl)oxypyrrolidine-2-carboxylate
CID 11123995
1-[(3-hydroxyphenyl)-methylcarbamoyl]piperidine-2-carboxylic acid
CID 107737239
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol?
The IUPAC name of tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol (CID 142091017) is tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol.
What is the SMILES notation for tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol?
The canonical SMILES for tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol is CN(C(=O)NC(C(=O)N1CCCC1C(=O)OC(C)(C)C)C1CCCCC1)c1cccc(O)c1.OCCCO.
What is the InChIKey of tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol?
The InChIKey is KUCGTRQRAQBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5.C3H8O2/c1-25(2,3)33-23(31)20-14-9-15-28(20)22(30)21(17-10-6-5-7-11-17)26-24(32)27(4)18-12-8-13-19(29)16-18;4-2-1-3-5/h8,12-13,16-17,20-21,29H,5-7,9-11,14-15H2,1-4H3,(H,26,32);4-5H,1-3H2.
What are the key properties of tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol?
tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol has a molecular weight of 535.68 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol is sourced from PubChem (CID 142091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).