ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

C44H76N14O16S — CID 123726225

About ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 123726225) has the molecular formula C44H76N14O16S and a molecular weight of 1089.24 g/mol. Its IUPAC name is ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 123726225
• Molecular Formula: C44H76N14O16S
• Molecular Weight: 1089.24 g/mol
• Exact Mass: 1088.53
• IUPAC Name: ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)CCC(NC(C)=O)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCC/N=C(\N)NC(=O)OCC)C(=O)NC(CCC/N=C(\N)NC(=O)OCC)C(N)=O
• InChI: InChI=1S/C44H76N14O16S/c1-7-71-33(61)19-16-28(51-25(5)59)37(65)55-30(17-20-34(62)72-8-2)39(67)56-31(21-24-75-6)40(68)54-29(15-18-32(45)60)38(66)53-27(14-12-23-50-42(48)58-44(70)74-10-4)36(64)52-26(35(46)63)13-11-22-49-41(47)57-43(69)73-9-3/h26-31H,7-24H2,1-6H3,(H2,45,60)(H2,46,63)(H,51,59)(H,52,64)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H3,47,49,57,69)(H3,48,50,58,70)
• InChIKey: KIBJSCVUQJYMSY-UHFFFAOYSA-N
• XLogP: -3.21
• TPSA: 466.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.24
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (CID 123726225) is ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is CCOC(=O)CCC(NC(C)=O)C(=O)NC(CCC(=O)OCC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCC/N=C(\N)NC(=O)OCC)C(=O)NC(CCC/N=C(\N)NC(=O)OCC)C(N)=O.

What is the InChIKey of ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is KIBJSCVUQJYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N14O16S/c1-7-71-33(61)19-16-28(51-25(5)59)37(65)55-30(17-20-34(62)72-8-2)39(67)56-31(21-24-75-6)40(68)54-29(15-18-32(45)60)38(66)53-27(14-12-23-50-42(48)58-44(70)74-10-4)36(64)52-26(35(46)63)13-11-22-49-41(47)57-43(69)73-9-3/h26-31H,7-24H2,1-6H3,(H2,45,60)(H2,46,63)(H,51,59)(H,52,64)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H3,47,49,57,69)(H3,48,50,58,70).

What are the key properties of ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1089.24 g/mol, XLogP of -3.21, 36 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-ethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 123726225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).