tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene

C39H58N2O8 — CID 142091022

IUPACtert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
SMILESCC(C)(C)OC=O.CCCCCOCc1ccccc1.COC(=O)C1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C22H30N2O5.C12H18O.C5H10O2/c1-29-22(28)18-11-6-12-24(18)21(27)20(16-8-3-2-4-9-16)23-19(26)14-15-7-5-10-17(25)13-15;1-2-3-7-10-13-11-12-8-5-4-6-9-12;1-5(2,3)7-4-6/h5,7,10,13,16,18,20,25H,2-4,6,8-9,11-12,14H2,1H3,(H,23,26);4-6,8-9H,2-3,7,10-11H2,1H3;4H,1-3H3/t18?,20-;;/m0../s1
InChIKeyDPYKVUTYCITXBM-FEFQNAGISA-N
MW682.90 g/mol
LogP6.52
Rot. Bonds13

About tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene

tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene (PubChem CID 142091022) has the molecular formula C39H58N2O8 and a molecular weight of 682.90 g/mol. Its IUPAC name is tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene.

Molecular Properties

Compound Nametert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
PubChem CID142091022
Molecular FormulaC39H58N2O8
Molecular Weight682.90 g/mol
Exact Mass682.42
IUPAC Nametert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene
SMILESCC(C)(C)OC=O.CCCCCOCc1ccccc1.COC(=O)C1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1
InChIInChI=1S/C22H30N2O5.C12H18O.C5H10O2/c1-29-22(28)18-11-6-12-24(18)21(27)20(16-8-3-2-4-9-16)23-19(26)14-15-7-5-10-17(25)13-15;1-2-3-7-10-13-11-12-8-5-4-6-9-12;1-5(2,3)7-4-6/h5,7,10,13,16,18,20,25H,2-4,6,8-9,11-12,14H2,1H3,(H,23,26);4-6,8-9H,2-3,7,10-11H2,1H3;4H,1-3H3/t18?,20-;;/m0../s1
InChIKeyDPYKVUTYCITXBM-FEFQNAGISA-N
XLogP6.52
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
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
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 10416430
tert-butyl 1-[2-cyclohexyl-2-[[(3-hydroxyphenyl)-methylcarbamoyl]amino]acetyl]pyrrolidine-2-carboxylate;propane-1,3-diol
CID 142091017
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
ethane;2-(3-hydroxy-5-methoxyphenyl)acetic acid;methyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 159659079
1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane
CID 142090566
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;methyl (2S,4R)-1-[(2S)-2-[[2-(3-hydroxyphenyl)acetyl]amino]-3,3-dimethylbutanoyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 158783832
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene?
The IUPAC name of tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene (CID 142091022) is tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene.
What is the SMILES notation for tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene?
The canonical SMILES for tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene is CC(C)(C)OC=O.CCCCCOCc1ccccc1.COC(=O)C1CCCN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1.
What is the InChIKey of tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene?
The InChIKey is DPYKVUTYCITXBM-FEFQNAGISA-N. The full InChI is InChI=1S/C22H30N2O5.C12H18O.C5H10O2/c1-29-22(28)18-11-6-12-24(18)21(27)20(16-8-3-2-4-9-16)23-19(26)14-15-7-5-10-17(25)13-15;1-2-3-7-10-13-11-12-8-5-4-6-9-12;1-5(2,3)7-4-6/h5,7,10,13,16,18,20,25H,2-4,6,8-9,11-12,14H2,1H3,(H,23,26);4-6,8-9H,2-3,7,10-11H2,1H3;4H,1-3H3/t18?,20-;;/m0../s1.
What are the key properties of tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene?
tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene has a molecular weight of 682.90 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylate;pentoxymethylbenzene is sourced from PubChem (CID 142091022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).