ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate

C31H56N10O10 — CID 134826038

About ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 134826038) has the molecular formula C31H56N10O10 and a molecular weight of 728.85 g/mol. Its IUPAC name is ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate
• PubChem CID: 134826038
• Molecular Formula: C31H56N10O10
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.42
• IUPAC Name: ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C31H56N10O10/c1-9-50-23(45)16-36-20(42)13-37-27(47)24(17(2)3)41-28(48)25(18(4)5)40-26(46)19(11-10-12-34-29(32)33)39-22(44)15-35-21(43)14-38-30(49)51-31(6,7)8/h17-19,24-25H,9-16H2,1-8H3,(H,35,43)(H,36,42)(H,37,47)(H,38,49)(H,39,44)(H,40,46)(H,41,48)(H4,32,33,34)/t19-,24-,25-/m0/s1
• InChIKey: ILEQMGFOTHVHMG-LQGLAIQGSA-N
• XLogP: -2.76
• TPSA: 303.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate (CID 134826038) is ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate?

The InChIKey is ILEQMGFOTHVHMG-LQGLAIQGSA-N. The full InChI is InChI=1S/C31H56N10O10/c1-9-50-23(45)16-36-20(42)13-37-27(47)24(17(2)3)41-28(48)25(18(4)5)40-26(46)19(11-10-12-34-29(32)33)39-22(44)15-35-21(43)14-38-30(49)51-31(6,7)8/h17-19,24-25H,9-16H2,1-8H3,(H,35,43)(H,36,42)(H,37,47)(H,38,49)(H,39,44)(H,40,46)(H,41,48)(H4,32,33,34)/t19-,24-,25-/m0/s1.

What are the key properties of ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate?

ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 728.85 g/mol, XLogP of -2.76, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 134826038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).