(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate

C28H28N4O9S2 — CID 22874005

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate
SMILESCC(=O)S[C@H]1CN[C@](CSCCC(=O)NCC(=O)c2cccc3c2C(=O)NC3=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C28H28N4O9S2/c1-16(33)43-19-11-28(30-12-19,27(38)41-14-17-5-7-18(8-6-17)32(39)40)15-42-10-9-23(35)29-13-22(34)20-3-2-4-21-24(20)26(37)31-25(21)36/h2-8,19,30H,9-15H2,1H3,(H,29,35)(H,31,36,37)/t19-,28-/m1/s1
InChIKeyCVKZNFNEOSQGKG-WHLCRQNOSA-N
MW628.69 g/mol
LogP2.02
Rot. Bonds13

About (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate (PubChem CID 22874005) has the molecular formula C28H28N4O9S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate
PubChem CID22874005
Molecular FormulaC28H28N4O9S2
Molecular Weight628.69 g/mol
Exact Mass628.13
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate
SMILESCC(=O)S[C@H]1CN[C@](CSCCC(=O)NCC(=O)c2cccc3c2C(=O)NC3=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C28H28N4O9S2/c1-16(33)43-19-11-28(30-12-19,27(38)41-14-17-5-7-18(8-6-17)32(39)40)15-42-10-9-23(35)29-13-22(34)20-3-2-4-21-24(20)26(37)31-25(21)36/h2-8,19,30H,9-15H2,1H3,(H,29,35)(H,31,36,37)/t19-,28-/m1/s1
InChIKeyCVKZNFNEOSQGKG-WHLCRQNOSA-N
XLogP2.02
TPSA190.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N,N-dimethyl-16-(4-nitrophenyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
CID 166629986
2-[[2-(1,3-Dioxoisoindol-2-yl)-3-[2-(4-nitrophenyl)-5-oxo-1,3-oxazolidin-3-yl]propanoyl]amino]acetic acid
CID 290773
(4-Nitrophenyl)methyl 6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12959517
(4-nitrophenyl)methyl (2S,4R)-4-benzoyloxy-2-[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 18641473
[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl 1,3-dioxoisoindole-4-carboxylate
CID 18656019
(4-Nitrophenyl)methyl 6-(1,3-dioxoisoindol-2-yl)-3-methyl-3-(nitrooxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 21530010
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
S-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl] 3-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]propanethioate
CID 22852029
(4-Nitrophenyl)methyl 2-[2-(1,3-dioxoisoindol-2-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 53668225
(4-Nitrophenyl)methyl 2-[2-(1,3-dioxoisoindol-2-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 53948495
6-Phthalimido-2,2-dimethyl-penam-3-carboxylic acid p-nitrobenzyl ester
CID 70552031
(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88829509

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate (CID 22874005) is (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate is CC(=O)S[C@H]1CN[C@](CSCCC(=O)NCC(=O)c2cccc3c2C(=O)NC3=O)(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate?
The InChIKey is CVKZNFNEOSQGKG-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H28N4O9S2/c1-16(33)43-19-11-28(30-12-19,27(38)41-14-17-5-7-18(8-6-17)32(39)40)15-42-10-9-23(35)29-13-22(34)20-3-2-4-21-24(20)26(37)31-25(21)36/h2-8,19,30H,9-15H2,1H3,(H,29,35)(H,31,36,37)/t19-,28-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate has a molecular weight of 628.69 g/mol, XLogP of 2.02, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[[3-[[2-(1,3-dioxoisoindol-4-yl)-2-oxoethyl]amino]-3-oxopropyl]sulfanylmethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22874005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).