(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate

C27H34N4O6S — CID 67589284

IUPAC(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CC[C@H](C(N)C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C)C2)cc1
InChIInChI=1S/C27H34N4O6S/c1-29-15-23(38-17-19-5-9-22(36-2)10-6-19)13-24(29)26(32)30-12-11-20(14-30)25(28)27(33)37-16-18-3-7-21(8-4-18)31(34)35/h3-10,20,23-25H,11-17,28H2,1-2H3/t20-,23-,24-,25?/m0/s1
InChIKeyWKFXGUQDRICKDB-ZSSNFGTDSA-N
MW542.66 g/mol
LogP2.83
Rot. Bonds10

About (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate

(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate (PubChem CID 67589284) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
PubChem CID67589284
Molecular FormulaC27H34N4O6S
Molecular Weight542.66 g/mol
Exact Mass542.22
IUPAC Name(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
SMILESCOc1ccc(CS[C@H]2C[C@@H](C(=O)N3CC[C@H](C(N)C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C)C2)cc1
InChIInChI=1S/C27H34N4O6S/c1-29-15-23(38-17-19-5-9-22(36-2)10-6-19)13-24(29)26(32)30-12-11-20(14-30)25(28)27(33)37-16-18-3-7-21(8-4-18)31(34)35/h3-10,20,23-25H,11-17,28H2,1-2H3/t20-,23-,24-,25?/m0/s1
InChIKeyWKFXGUQDRICKDB-ZSSNFGTDSA-N
XLogP2.83
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate (CID 67589284) is (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate is COc1ccc(CS[C@H]2C[C@@H](C(=O)N3CC[C@H](C(N)C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)N(C)C2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate?
The InChIKey is WKFXGUQDRICKDB-ZSSNFGTDSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-29-15-23(38-17-19-5-9-22(36-2)10-6-19)13-24(29)26(32)30-12-11-20(14-30)25(28)27(33)37-16-18-3-7-21(8-4-18)31(34)35/h3-10,20,23-25H,11-17,28H2,1-2H3/t20-,23-,24-,25?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate?
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate has a molecular weight of 542.66 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 67589284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).