2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide

C42H67N11O10S — CID 123934908

About 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide

2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide (PubChem CID 123934908) has the molecular formula C42H67N11O10S and a molecular weight of 918.13 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
• PubChem CID: 123934908
• Molecular Formula: C42H67N11O10S
• Molecular Weight: 918.13 g/mol
• Exact Mass: 917.48
• IUPAC Name: 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
• SMILES: CCC(C)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CN)C(=O)NCC(C)=O
• InChI: InChI=1S/C42H67N11O10S/c1-6-27(2)39(42(61)46-24-28(3)54)52-38(58)26-48-40(59)31(15-7-8-20-43)51-37(57)25-47-41(60)32(50-36(56)23-44)18-19-35(55)45-21-9-10-22-49-64(62,63)34-17-12-13-29-30(34)14-11-16-33(29)53(4)5/h11-14,16-17,27,31-32,39,49H,6-10,15,18-26,43-44H2,1-5H3,(H,45,55)(H,46,61)(H,47,60)(H,48,59)(H,50,56)(H,51,57)(H,52,58)
• InChIKey: KBDOXGQRDHRNFO-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 322.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.13
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?

The IUPAC name of 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide (CID 123934908) is 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide is CCC(C)C(NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)NCCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(=O)CN)C(=O)NCC(C)=O.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?

The InChIKey is KBDOXGQRDHRNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N11O10S/c1-6-27(2)39(42(61)46-24-28(3)54)52-38(58)26-48-40(59)31(15-7-8-20-43)51-37(57)25-47-41(60)32(50-36(56)23-44)18-19-35(55)45-21-9-10-22-49-64(62,63)34-17-12-13-29-30(34)14-11-16-33(29)53(4)5/h11-14,16-17,27,31-32,39,49H,6-10,15,18-26,43-44H2,1-5H3,(H,45,55)(H,46,61)(H,47,60)(H,48,59)(H,50,56)(H,51,57)(H,52,58).

What are the key properties of 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide?

2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide has a molecular weight of 918.13 g/mol, XLogP of -1.61, 30 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide is sourced from PubChem (CID 123934908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).