tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate

C23H42N2O6 — CID 59906970

IUPACtert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OCCCOCCCO)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C23H42N2O6/c1-23(2,3)31-22(28)19-15-18(30-14-8-13-29-12-7-11-26)16-25(19)21(27)20(24)17-9-5-4-6-10-17/h17-20,26H,4-16,24H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyPHQKUNWZPKXCDW-AABGKKOBSA-N
MW442.60 g/mol
LogP2.01
Rot. Bonds11

About tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate

tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate (PubChem CID 59906970) has the molecular formula C23H42N2O6 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
PubChem CID59906970
Molecular FormulaC23H42N2O6
Molecular Weight442.60 g/mol
Exact Mass442.30
IUPAC Nametert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](OCCCOCCCO)CN1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C23H42N2O6/c1-23(2,3)31-22(28)19-15-18(30-14-8-13-29-12-7-11-26)16-25(19)21(27)20(24)17-9-5-4-6-10-17/h17-20,26H,4-16,24H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyPHQKUNWZPKXCDW-AABGKKOBSA-N
XLogP2.01
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

Microcolin M
CID 139291861
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
(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
Perindoprilat Isopropyl Ester
CID 68523775
butyl (2S,4R)-1-[(2R)-2-amino-2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629094
(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 24853879
1-{(2R)-2-[(tert-butoxycarbonyl)amino]-2-cyclohexylethanoyl}-L-proline
CID 9975432
Boc-D-Cha-Pro-OH
CID 10642798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate (CID 59906970) is tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](OCCCOCCCO)CN1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
The InChIKey is PHQKUNWZPKXCDW-AABGKKOBSA-N. The full InChI is InChI=1S/C23H42N2O6/c1-23(2,3)31-22(28)19-15-18(30-14-8-13-29-12-7-11-26)16-25(19)21(27)20(24)17-9-5-4-6-10-17/h17-20,26H,4-16,24H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-[3-(3-hydroxypropoxy)propoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59906970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).