methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate

C53H81N7O12 — CID 139367128

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

methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate (PubChem CID 139367128) has the molecular formula C53H81N7O12 and a molecular weight of 1008.27 g/mol. Its IUPAC name is methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
• PubChem CID: 139367128
• Molecular Formula: C53H81N7O12
• Molecular Weight: 1008.27 g/mol
• Exact Mass: 1007.59
• IUPAC Name: methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
• SMILES: COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CNC(=O)OC(C)(C)C)Cc2ccccc2)CC1
• InChI: InChI=1S/C53H81N7O12/c1-35(2)31-40(58-44(63)41(33-37-23-17-14-18-24-37)57-42(61)38(32-36-21-15-13-16-22-36)34-55-48(67)71-51(6,7)8)43(62)56-39(25-19-20-28-54-47(66)70-50(3,4)5)45(64)60-29-26-53(27-30-60,46(65)69-12)59-49(68)72-52(9,10)11/h13-18,21-24,35,38-41H,19-20,25-34H2,1-12H3,(H,54,66)(H,55,67)(H,56,62)(H,57,61)(H,58,63)(H,59,68)
• InChIKey: GGXANSXXHAWFTH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 248.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.27
LogP ≤ 5	5.87
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'}

Frequently Asked Questions

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

The IUPAC name of methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate (CID 139367128) is methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate.

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

The canonical SMILES for methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CNC(=O)OC(C)(C)C)Cc2ccccc2)CC1.

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

The InChIKey is GGXANSXXHAWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81N7O12/c1-35(2)31-40(58-44(63)41(33-37-23-17-14-18-24-37)57-42(61)38(32-36-21-15-13-16-22-36)34-55-48(67)71-51(6,7)8)43(62)56-39(25-19-20-28-54-47(66)70-50(3,4)5)45(64)60-29-26-53(27-30-60,46(65)69-12)59-49(68)72-52(9,10)11/h13-18,21-24,35,38-41H,19-20,25-34H2,1-12H3,(H,54,66)(H,55,67)(H,56,62)(H,57,61)(H,58,63)(H,59,68).

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

methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate has a molecular weight of 1008.27 g/mol, XLogP of 5.87, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[2-[[2-[[2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate is sourced from PubChem (CID 139367128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).