methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate

C51H73N7O12 — CID 175251646

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate (PubChem CID 175251646) has the molecular formula C51H73N7O12 and a molecular weight of 976.18 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate
• PubChem CID: 175251646
• Molecular Formula: C51H73N7O12
• Molecular Weight: 976.18 g/mol
• Exact Mass: 975.53
• IUPAC Name: methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate
• SMILES: C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)OC)CC1
• InChI: InChI=1S/C51H73N7O12/c1-12-21-36(54-42(61)39(32-34-22-15-13-16-23-34)53-40(59)33-38(35-24-17-14-18-25-35)56-46(65)69-49(5,6)7)41(60)55-37(26-19-20-29-52-45(64)68-48(2,3)4)43(62)58-30-27-51(28-31-58,44(63)67-11)57-47(66)70-50(8,9)10/h1,13-18,22-25,36-39H,19-21,26-33H2,2-11H3,(H,52,64)(H,53,59)(H,54,61)(H,55,60)(H,56,65)(H,57,66)
• InChIKey: JVAXJQYUNBZJLS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 248.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.18
LogP ≤ 5	5.12
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate (CID 175251646) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate is C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)CC(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)OC)CC1.

What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate?

The InChIKey is JVAXJQYUNBZJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H73N7O12/c1-12-21-36(54-42(61)39(32-34-22-15-13-16-23-34)53-40(59)33-38(35-24-17-14-18-25-35)56-46(65)69-49(5,6)7)41(60)55-37(26-19-20-29-52-45(64)68-48(2,3)4)43(62)58-30-27-51(28-31-58,44(63)67-11)57-47(66)70-50(8,9)10/h1,13-18,22-25,36-39H,19-21,26-33H2,2-11H3,(H,52,64)(H,53,59)(H,54,61)(H,55,60)(H,56,65)(H,57,66).

What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate?

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate has a molecular weight of 976.18 g/mol, XLogP of 5.12, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 175251646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).