(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

C23H27N5O6S — CID 72723639

IUPAC(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N5O6S/c1-35-14-12-20(24-15-16-4-8-18(9-5-16)27(31)32)23(30)26-13-2-3-21(26)22(29)25-17-6-10-19(11-7-17)28(33)34/h4-11,20-21,24H,2-3,12-15H2,1H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyWOWUGMOTDUXJST-SFTDATJTSA-N
MW501.57 g/mol
LogP3.34
Rot. Bonds11

About (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 72723639) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID72723639
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCSCC[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H27N5O6S/c1-35-14-12-20(24-15-16-4-8-18(9-5-16)27(31)32)23(30)26-13-2-3-21(26)22(29)25-17-6-10-19(11-7-17)28(33)34/h4-11,20-21,24H,2-3,12-15H2,1H3,(H,25,29)/t20-,21-/m0/s1
InChIKeyWOWUGMOTDUXJST-SFTDATJTSA-N
XLogP3.34
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (CID 72723639) is (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is CSCC[C@H](NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is WOWUGMOTDUXJST-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-35-14-12-20(24-15-16-4-8-18(9-5-16)27(31)32)23(30)26-13-2-3-21(26)22(29)25-17-6-10-19(11-7-17)28(33)34/h4-11,20-21,24H,2-3,12-15H2,1H3,(H,25,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-methylsulfanyl-2-[(4-nitrophenyl)methylamino]butanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72723639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).