4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid

C26H30N2O7 — CID 139906227

IUPAC4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)C1CCCN1
InChIInChI=1S/C26H30N2O7/c29-23(22(15-24(30)31)28-26(33)35-16-18-8-3-1-4-9-18)17-34-25(32)14-20(21-12-7-13-27-21)19-10-5-2-6-11-19/h1-6,8-11,20-22,27H,7,12-17H2,(H,28,33)(H,30,31)
InChIKeyOITVOYYOFWRLBJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.79
Rot. Bonds12

About 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid

4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid (PubChem CID 139906227) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid.

Molecular Properties

Compound Name4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid
PubChem CID139906227
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)C1CCCN1
InChIInChI=1S/C26H30N2O7/c29-23(22(15-24(30)31)28-26(33)35-16-18-8-3-1-4-9-18)17-34-25(32)14-20(21-12-7-13-27-21)19-10-5-2-6-11-19/h1-6,8-11,20-22,27H,7,12-17H2,(H,28,33)(H,30,31)
InChIKeyOITVOYYOFWRLBJ-UHFFFAOYSA-N
XLogP2.79
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
4-oxo-5-(2-oxopyrrolidin-1-yl)oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 15435123
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54217667
benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
CID 57024973
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid?
The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid (CID 139906227) is 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid.
What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid?
The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c1ccccc1)C1CCCN1.
What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid?
The InChIKey is OITVOYYOFWRLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O7/c29-23(22(15-24(30)31)28-26(33)35-16-18-8-3-1-4-9-18)17-34-25(32)14-20(21-12-7-13-27-21)19-10-5-2-6-11-19/h1-6,8-11,20-22,27H,7,12-17H2,(H,28,33)(H,30,31).
What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid?
4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid has a molecular weight of 482.53 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid is sourced from PubChem (CID 139906227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).