N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide

C36H61N7O9S — CID 126552083

About N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide

N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 126552083) has the molecular formula C36H61N7O9S and a molecular weight of 767.99 g/mol. Its IUPAC name is N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide
• PubChem CID: 126552083
• Molecular Formula: C36H61N7O9S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.43
• IUPAC Name: N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide
• SMILES: CC(=O)C1CCC(CN2C(=O)CC(SC[C@@H](N)C(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCOCCOCCN3CC3(C)C)C(N)=O)C2=O)CC1
• InChI: InChI=1S/C36H61N7O9S/c1-24(44)26-9-7-25(8-10-26)21-43-32(47)20-29(35(43)50)53-22-27(37)34(49)40-13-5-4-6-28(33(38)48)41-31(46)12-11-30(45)39-14-16-51-18-19-52-17-15-42-23-36(42,2)3/h25-29H,4-23,37H2,1-3H3,(H2,38,48)(H,39,45)(H,40,49)(H,41,46)/t25?,26?,27-,28+,29?,42?/m1/s1
• InChIKey: LWRGVSDUCHVADV-YWKSAKDKSA-N
• XLogP: -0.15
• TPSA: 232.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide?

The IUPAC name of N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide (CID 126552083) is N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide.

What is the SMILES notation for N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide?

The canonical SMILES for N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide is CC(=O)C1CCC(CN2C(=O)CC(SC[C@@H](N)C(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCOCCOCCN3CC3(C)C)C(N)=O)C2=O)CC1.

What is the InChIKey of N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide?

The InChIKey is LWRGVSDUCHVADV-YWKSAKDKSA-N. The full InChI is InChI=1S/C36H61N7O9S/c1-24(44)26-9-7-25(8-10-26)21-43-32(47)20-29(35(43)50)53-22-27(37)34(49)40-13-5-4-6-28(33(38)48)41-31(46)12-11-30(45)39-14-16-51-18-19-52-17-15-42-23-36(42,2)3/h25-29H,4-23,37H2,1-3H3,(H2,38,48)(H,39,45)(H,40,49)(H,41,46)/t25?,26?,27-,28+,29?,42?/m1/s1.

What are the key properties of N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide?

N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 767.99 g/mol, XLogP of -0.15, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-6-[[(2S)-3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]-1-amino-1-oxohexan-2-yl]-N-[2-[2-[2-(2,2-dimethylaziridin-1-yl)ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 126552083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).