(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

C28H26N2O6S — CID 90470387

IUPAC(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O6S/c31-24-16-17-25(32)30(24)36-27(33)23(29-28(34)35-18-20-10-4-1-5-11-20)19-37-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,26H,16-19H2,(H,29,34)/t23-/m0/s1
InChIKeyHCCDNYJAOZENPS-QHCPKHFHSA-N
MW518.59 g/mol
LogP4.41
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate

(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 90470387) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID90470387
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O6S/c31-24-16-17-25(32)30(24)36-27(33)23(29-28(34)35-18-20-10-4-1-5-11-20)19-37-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,26H,16-19H2,(H,29,34)/t23-/m0/s1
InChIKeyHCCDNYJAOZENPS-QHCPKHFHSA-N
XLogP4.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4196318
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
(2,5-dioxopyrrolidin-1-yl) (2S)-4-[[(3S)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 59961311
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
(2,5-dioxopyrrolidin-1-yl) 2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 20603809
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311535
(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)-3-(prop-2-enoxycarbonylamino)propanoate
CID 167311537
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate (CID 90470387) is (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HCCDNYJAOZENPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N2O6S/c31-24-16-17-25(32)30(24)36-27(33)23(29-28(34)35-18-20-10-4-1-5-11-20)19-37-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,26H,16-19H2,(H,29,34)/t23-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate?
(2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 518.59 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2R)-3-benzhydrylsulfanyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90470387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).