N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

C34H49N7O8 — CID 20810556

About N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 20810556) has the molecular formula C34H49N7O8 and a molecular weight of 683.81 g/mol. Its IUPAC name is N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
• PubChem CID: 20810556
• Molecular Formula: C34H49N7O8
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.36
• IUPAC Name: N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
• SMILES: CCCC(NC(=O)C1CCCCNC(=O)CCC(=O)NC(C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C34H49N7O8/c1-2-11-23(30(45)34(49)37-20-27(44)41-28(31(35)46)21-12-5-3-6-13-21)38-32(47)24-16-9-10-19-36-25(42)17-18-26(43)40-29(33(48)39-24)22-14-7-4-8-15-22/h3,5-6,12-13,22-24,28-29H,2,4,7-11,14-20H2,1H3,(H2,35,46)(H,36,42)(H,37,49)(H,38,47)(H,39,48)(H,40,43)(H,41,44)
• InChIKey: ARVQTPVMVVSXNP-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 234.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	-0.07
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]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?

The IUPAC name of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (CID 20810556) is N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-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]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?

The canonical SMILES for N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is CCCC(NC(=O)C1CCCCNC(=O)CCC(=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]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?

The InChIKey is ARVQTPVMVVSXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O8/c1-2-11-23(30(45)34(49)37-20-27(44)41-28(31(35)46)21-12-5-3-6-13-21)38-32(47)24-16-9-10-19-36-25(42)17-18-26(43)40-29(33(48)39-24)22-14-7-4-8-15-22/h3,5-6,12-13,22-24,28-29H,2,4,7-11,14-20H2,1H3,(H2,35,46)(H,36,42)(H,37,49)(H,38,47)(H,39,48)(H,40,43)(H,41,44).

What are the key properties of N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?

N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 683.81 g/mol, XLogP of -0.07, 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]-3-cyclohexyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 20810556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).