propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate

C22H31N5O10S — CID 91317984

About propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate

propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate (PubChem CID 91317984) has the molecular formula C22H31N5O10S and a molecular weight of 557.58 g/mol. Its IUPAC name is propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 91317984
• Molecular Formula: C22H31N5O10S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.18
• IUPAC Name: propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)OC(=O)CNC(=O)C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CCC(N)C(=O)OC(C)C
• InChI: InChI=1S/C22H31N5O10S/c1-12(2)36-20(29)10-24-21(30)16(25-19(28)8-6-15(23)22(31)37-13(3)4)11-38-18-7-5-14(26(32)33)9-17(18)27(34)35/h5,7,9,12-13,15-16H,6,8,10-11,23H2,1-4H3,(H,24,30)(H,25,28)
• InChIKey: GMVQJDBKYGAEFL-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 223.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate (CID 91317984) is propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate is CC(C)OC(=O)CNC(=O)C(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CCC(N)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate?

The InChIKey is GMVQJDBKYGAEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O10S/c1-12(2)36-20(29)10-24-21(30)16(25-19(28)8-6-15(23)22(31)37-13(3)4)11-38-18-7-5-14(26(32)33)9-17(18)27(34)35/h5,7,9,12-13,15-16H,6,8,10-11,23H2,1-4H3,(H,24,30)(H,25,28).

What are the key properties of propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate?

propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 557.58 g/mol, XLogP of 1.21, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-amino-5-[[3-(2,4-dinitrophenyl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 91317984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).