(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid

C24H34N2O7 — CID 159915089

IUPAC(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC(CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N2O7/c1-24(2,3)33-23(31)26-14-8-12-19(26)20(27)15-18(21(28)29)11-7-13-25-22(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,25,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyFHSVOQJGEJELJV-GGYWPGCISA-N
MW462.54 g/mol
LogP3.75
Rot. Bonds10

About (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid

(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 159915089) has the molecular formula C24H34N2O7 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID159915089
Molecular FormulaC24H34N2O7
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC(CCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N2O7/c1-24(2,3)33-23(31)26-14-8-12-19(26)20(27)15-18(21(28)29)11-7-13-25-22(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,25,30)(H,28,29)/t18?,19-/m0/s1
InChIKeyFHSVOQJGEJELJV-GGYWPGCISA-N
XLogP3.75
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.75
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

tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944854
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 95909184

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid (CID 159915089) is (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CC(CCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is FHSVOQJGEJELJV-GGYWPGCISA-N. The full InChI is InChI=1S/C24H34N2O7/c1-24(2,3)33-23(31)26-14-8-12-19(26)20(27)15-18(21(28)29)11-7-13-25-22(30)32-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,25,30)(H,28,29)/t18?,19-/m0/s1.
What are the key properties of (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid?
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 462.54 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 159915089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).