N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol

C24H41N5O3 — CID 177181688

About N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol

N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol (PubChem CID 177181688) has the molecular formula C24H41N5O3 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol.

Molecular Properties

• Compound Name: N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
• PubChem CID: 177181688
• Molecular Formula: C24H41N5O3
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.32
• IUPAC Name: N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
• SMILES: CC.CO.[H]/N=C/C(=C(/C)N)c1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)C)cc1
• InChI: InChI=1S/C21H31N5O2.C2H6.CH4O/c1-13(2)19(24)21(28)26-10-4-5-18(26)20(27)25-12-15-6-8-16(9-7-15)17(11-22)14(3)23;2*1-2/h6-9,11,13,18-19,22H,4-5,10,12,23-24H2,1-3H3,(H,25,27);1-2H3;2H,1H3/b17-14+,22-11+
• InChIKey: PRTRBXWKVOGEKP-RJJYGFGVSA-N
• XLogP: 2.25
• TPSA: 145.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol?

The IUPAC name of N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol (CID 177181688) is N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol.

What is the SMILES notation for N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol?

The canonical SMILES for N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol is CC.CO.[H]/N=C/C(=C(/C)N)c1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)C)cc1.

What is the InChIKey of N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol?

The InChIKey is PRTRBXWKVOGEKP-RJJYGFGVSA-N. The full InChI is InChI=1S/C21H31N5O2.C2H6.CH4O/c1-13(2)19(24)21(28)26-10-4-5-18(26)20(27)25-12-15-6-8-16(9-7-15)17(11-22)14(3)23;2*1-2/h6-9,11,13,18-19,22H,4-5,10,12,23-24H2,1-3H3,(H,25,27);1-2H3;2H,1H3/b17-14+,22-11+;;.

What are the key properties of N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol?

N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol has a molecular weight of 447.62 g/mol, XLogP of 2.25, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol is sourced from PubChem (CID 177181688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).