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

C43H74N14O15S — CID 134360584

About ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 134360584) has the molecular formula C43H74N14O15S and a molecular weight of 1059.21 g/mol. Its IUPAC name is ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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: 134360584
• Molecular Formula: C43H74N14O15S
• Molecular Weight: 1059.21 g/mol
• Exact Mass: 1058.52
• IUPAC Name: ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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)CC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)OCC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC/N=C(\N)NC(C)=O)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCC)C(N)=O
• InChI: InChI=1S/C43H74N14O15S/c1-7-70-33(61)18-15-28(50-24(4)58)37(65)55-30(16-19-34(62)71-8-2)39(67)56-31(20-23-73-6)40(68)54-29(14-17-32(44)60)38(66)53-27(13-11-22-48-41(46)51-25(5)59)36(64)52-26(35(45)63)12-10-21-49-42(47)57-43(69)72-9-3/h26-31H,7-23H2,1-6H3,(H2,44,60)(H2,45,63)(H,50,58)(H,52,64)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H3,46,48,51,59)(H3,47,49,57,69)/t26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: XFFSYJSXEUYYAI-HPMAGDRPSA-N
• XLogP: -3.82
• TPSA: 457.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.21
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 134360584) is ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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)CC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)OCC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC/N=C(\N)NC(C)=O)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCC)C(N)=O.

What is the InChIKey of ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 XFFSYJSXEUYYAI-HPMAGDRPSA-N. The full InChI is InChI=1S/C43H74N14O15S/c1-7-70-33(61)18-15-28(50-24(4)58)37(65)55-30(16-19-34(62)71-8-2)39(67)56-31(20-23-73-6)40(68)54-29(14-17-32(44)60)38(66)53-27(13-11-22-48-41(46)51-25(5)59)36(64)52-26(35(45)63)12-10-21-49-42(47)57-43(69)72-9-3/h26-31H,7-23H2,1-6H3,(H2,44,60)(H2,45,63)(H,50,58)(H,52,64)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H3,46,48,51,59)(H3,47,49,57,69)/t26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 1059.21 g/mol, XLogP of -3.82, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[acetamido(amino)methylidene]amino]-1-[[(2S)-1-amino-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-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 134360584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).