tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate

C28H50N2O8 — CID 59907139

IUPACtert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCCCOCCCO)C[C@H]1C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C28H50N2O8/c1-27(2,3)37-25(33)22-18-21(36-17-11-16-35-15-10-14-31)19-30(22)24(32)23(20-12-8-7-9-13-20)29-26(34)38-28(4,5)6/h20-23,31H,7-19H2,1-6H3,(H,29,34)/t21-,22+,23+/m1/s1
InChIKeyRBZULMIAXWDQPV-VJBWXMMDSA-N
MW542.71 g/mol
LogP3.58
Rot. Bonds12

About tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate

tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate (PubChem CID 59907139) has the molecular formula C28H50N2O8 and a molecular weight of 542.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
PubChem CID59907139
Molecular FormulaC28H50N2O8
Molecular Weight542.71 g/mol
Exact Mass542.36
IUPAC Nametert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCCCOCCCO)C[C@H]1C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C28H50N2O8/c1-27(2,3)37-25(33)22-18-21(36-17-11-16-35-15-10-14-31)19-30(22)24(32)23(20-12-8-7-9-13-20)29-26(34)38-28(4,5)6/h20-23,31H,7-19H2,1-6H3,(H,29,34)/t21-,22+,23+/m1/s1
InChIKeyRBZULMIAXWDQPV-VJBWXMMDSA-N
XLogP3.58
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Microcolin M
CID 139291861
3-(cyclohexylmethoxycarbonyl)-1-[(2R)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]aziridine-2-carboxylic acid
CID 145994261
Acremolide D
CID 24853813
methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 73350086
cyclo[Chg-D-N(Me)Ser-Pro-Ile-N(Me)Val-Leu-N(Me)Val(3-OH)-D-OaIle-N(Me)Val]
CID 73352969
Acremolide C
CID 44448134
1-(Boc-L-leucyl)-(4R)-4-hydroxy-L-proline
CID 44429243
(3R,6R,7S,9S,12S)-3-[(2R)-butan-2-yl]-7-hydroxy-9-[(2R,7S)-7-hydroxyoctan-2-yl]-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 162971756
(3R,6R,7S,9R,12R)-7-hydroxy-9-[(2S,7R)-7-hydroxyoctan-2-yl]-6-methyl-3-propan-2-yl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 163098812
tert-butyl-[[[1-(4,4-difluorocyclohexyl)-2-[(3S)-2-methoxycarbonyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]amino]methyl]oxidanium
CID 142267893
butyl (2S,4R)-1-[(2R)-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629137
methyl (2S,4R)-1-[(2S,3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 162405391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate (CID 59907139) is tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OCCCOCCCO)C[C@H]1C(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The InChIKey is RBZULMIAXWDQPV-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H50N2O8/c1-27(2,3)37-25(33)22-18-21(36-17-11-16-35-15-10-14-31)19-30(22)24(32)23(20-12-8-7-9-13-20)29-26(34)38-28(4,5)6/h20-23,31H,7-19H2,1-6H3,(H,29,34)/t21-,22+,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate has a molecular weight of 542.71 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59907139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).