butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C22H38N2O6 — CID 176629151

IUPACbutyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCC1
InChIInChI=1S/C22H38N2O6/c1-6-7-12-29-19(27)16-13-15(25)14-24(16)18(26)17(22(5)10-8-9-11-22)23-20(28)30-21(2,3)4/h15-17,25H,6-14H2,1-5H3,(H,23,28)/t15-,16+,17-/m1/s1
InChIKeyGQTATJRYAHAXAQ-IXDOHACOSA-N
MW426.55 g/mol
LogP2.77
Rot. Bonds7

About butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 176629151) has the molecular formula C22H38N2O6 and a molecular weight of 426.55 g/mol. Its IUPAC name is butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID176629151
Molecular FormulaC22H38N2O6
Molecular Weight426.55 g/mol
Exact Mass426.27
IUPAC Namebutyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCC1
InChIInChI=1S/C22H38N2O6/c1-6-7-12-29-19(27)16-13-15(25)14-24(16)18(26)17(22(5)10-8-9-11-22)23-20(28)30-21(2,3)4/h15-17,25H,6-14H2,1-5H3,(H,23,28)/t15-,16+,17-/m1/s1
InChIKeyGQTATJRYAHAXAQ-IXDOHACOSA-N
XLogP2.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,4R)-1-[(2S)-2-amino-2-(1-methylcyclopentyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 176629244
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
1-O-tert-butyl 2-O-(8-oxo-8-tridecan-7-yloxyoctyl) (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 169203793
methyl 1-[(2S,3R)-3,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89287752
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
CID 170451168

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 176629151) is butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCC1.
What is the InChIKey of butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is GQTATJRYAHAXAQ-IXDOHACOSA-N. The full InChI is InChI=1S/C22H38N2O6/c1-6-7-12-29-19(27)16-13-15(25)14-24(16)18(26)17(22(5)10-8-9-11-22)23-20(28)30-21(2,3)4/h15-17,25H,6-14H2,1-5H3,(H,23,28)/t15-,16+,17-/m1/s1.
What are the key properties of butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 426.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 176629151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).