N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide

C37H55N7O8 — CID 20810552

About N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide

N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide (PubChem CID 20810552) has the molecular formula C37H55N7O8 and a molecular weight of 725.89 g/mol. Its IUPAC name is N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide
• PubChem CID: 20810552
• Molecular Formula: C37H55N7O8
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.41
• IUPAC Name: N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide
• SMILES: CCCC(NC(=O)C1CCCCNC(=O)CCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C37H55N7O8/c1-2-14-26(33(48)37(52)40-23-30(47)44-31(34(38)49)24-15-6-3-7-16-24)41-35(50)27-19-12-13-22-39-28(45)20-10-5-11-21-29(46)43-32(36(51)42-27)25-17-8-4-9-18-25/h3,6-7,15-16,25-27,31-32H,2,4-5,8-14,17-23H2,1H3,(H2,38,49)(H,39,45)(H,40,52)(H,41,50)(H,42,51)(H,43,46)(H,44,47)
• InChIKey: RENQKGAFOPGTLW-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 234.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide?

The IUPAC name of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide (CID 20810552) is N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide.

What is the SMILES notation for N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide?

The canonical SMILES for N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide is CCCC(NC(=O)C1CCCCNC(=O)CCCCCC(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

What is the InChIKey of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide?

The InChIKey is RENQKGAFOPGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O8/c1-2-14-26(33(48)37(52)40-23-30(47)44-31(34(38)49)24-15-6-3-7-16-24)41-35(50)27-19-12-13-22-39-28(45)20-10-5-11-21-29(46)43-32(36(51)42-27)25-17-8-4-9-18-25/h3,6-7,15-16,25-27,31-32H,2,4-5,8-14,17-23H2,1H3,(H2,38,49)(H,39,45)(H,40,52)(H,41,50)(H,42,51)(H,43,46)(H,44,47).

What are the key properties of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide?

N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide has a molecular weight of 725.89 g/mol, XLogP of 1.10, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide is sourced from PubChem (CID 20810552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).