ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal

C58H90N12O15 — CID 166119306

About ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal

ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal (PubChem CID 166119306) has the molecular formula C58H90N12O15 and a molecular weight of 1195.43 g/mol. Its IUPAC name is ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal.

Molecular Properties

• Compound Name: ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal
• PubChem CID: 166119306
• Molecular Formula: C58H90N12O15
• Molecular Weight: 1195.43 g/mol
• Exact Mass: 1194.66
• IUPAC Name: ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal
• SMILES: CC.CC.CC1CC(=O)N(CCOCCC=O)C1=O.CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O.CNCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC
• InChI: InChI=1S/C27H38N6O7.C17H25N5O4.C10H15NO4.2C2H6/c1-18-13-25(38)33(27(18)40)12-8-4-7-11-21(34)29-16-23(36)30-17-24(37)32-20(14-19-9-5-3-6-10-19)26(39)31-15-22(35)28-2;1-18-9-15(24)20-11-16(25)22-13(8-12-6-4-3-5-7-12)17(26)21-10-14(23)19-2;1-8-7-9(13)11(10(8)14)3-6-15-5-2-4-12;2*1-2/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)(H,31,39)(H,32,37);3-7,13,18H,8-11H2,1-2H3,(H,19,23)(H,20,24)(H,21,26)(H,22,25);4,8H,2-3,5-7H2,1H3;2*1-2H3
• InChIKey: GQSMJWLPLGVMKU-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 374.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.43
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal?

The IUPAC name of ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal (CID 166119306) is ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal.

What is the SMILES notation for ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal?

The canonical SMILES for ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal is CC.CC.CC1CC(=O)N(CCOCCC=O)C1=O.CNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O.CNCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC.

What is the InChIKey of ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal?

The InChIKey is GQSMJWLPLGVMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7.C17H25N5O4.C10H15NO4.2C2H6/c1-18-13-25(38)33(27(18)40)12-8-4-7-11-21(34)29-16-23(36)30-17-24(37)32-20(14-19-9-5-3-6-10-19)26(39)31-15-22(35)28-2;1-18-9-15(24)20-11-16(25)22-13(8-12-6-4-3-5-7-12)17(26)21-10-14(23)19-2;1-8-7-9(13)11(10(8)14)3-6-15-5-2-4-12;2*1-2/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)(H,31,39)(H,32,37);3-7,13,18H,8-11H2,1-2H3,(H,19,23)(H,20,24)(H,21,26)(H,22,25);4,8H,2-3,5-7H2,1H3;2*1-2H3.

What are the key properties of ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal?

ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal has a molecular weight of 1195.43 g/mol, XLogP of -1.28, 32 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal is sourced from PubChem (CID 166119306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).