ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate

C36H65N7O11 — CID 10676655

About ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate

ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate (PubChem CID 10676655) has the molecular formula C36H65N7O11 and a molecular weight of 771.95 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate
• PubChem CID: 10676655
• Molecular Formula: C36H65N7O11
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.47
• IUPAC Name: ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C36H65N7O11/c1-15-51-25(44)20-38-27(45)23(17-16-18-37-30(42-32(49)53-35(9,10)11)43-33(50)54-36(12,13)14)39-28(46)24(19-21(2)3)40-29(47)26(22(4)5)41-31(48)52-34(6,7)8/h21-24,26H,15-20H2,1-14H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H2,37,42,43,49,50)/t23-,24-,26+/m0/s1
• InChIKey: PRNCJTHXIBDLIX-KYPHJKQUSA-N
• XLogP: 3.42
• TPSA: 240.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate (CID 10676655) is ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate?

The InChIKey is PRNCJTHXIBDLIX-KYPHJKQUSA-N. The full InChI is InChI=1S/C36H65N7O11/c1-15-51-25(44)20-38-27(45)23(17-16-18-37-30(42-32(49)53-35(9,10)11)43-33(50)54-36(12,13)14)39-28(46)24(19-21(2)3)40-29(47)26(22(4)5)41-31(48)52-34(6,7)8/h21-24,26H,15-20H2,1-14H3,(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H2,37,42,43,49,50)/t23-,24-,26+/m0/s1.

What are the key properties of ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate?

ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate has a molecular weight of 771.95 g/mol, XLogP of 3.42, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 10676655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).