tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C52H80N8O8 — CID 146586393

About tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 146586393) has the molecular formula C52H80N8O8 and a molecular weight of 945.26 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 146586393
• Molecular Formula: C52H80N8O8
• Molecular Weight: 945.26 g/mol
• Exact Mass: 944.61
• IUPAC Name: tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(N1CCNCC1)C2
• InChI: InChI=1S/C52H80N8O8/c1-36(2)31-41(56-45(62)42(32-37-17-11-9-12-18-37)57-46(63)43(33-38-19-13-10-14-20-38)58-49(66)68-51(6,7)8)44(61)55-40(21-15-16-24-54-48(65)67-50(3,4)5)47(64)60-27-22-52(23-28-60)34-39(35-52)59-29-25-53-26-30-59/h9-14,17-20,36,39-43,53H,15-16,21-35H2,1-8H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)
• InChIKey: QURFRHRLUZMJBH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.26
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 146586393) is tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(N1CCNCC1)C2.

What is the InChIKey of tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is QURFRHRLUZMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N8O8/c1-36(2)31-41(56-45(62)42(32-37-17-11-9-12-18-37)57-46(63)43(33-38-19-13-10-14-20-38)58-49(66)68-51(6,7)8)44(61)55-40(21-15-16-24-54-48(65)67-50(3,4)5)47(64)60-27-22-52(23-28-60)34-39(35-52)59-29-25-53-26-30-59/h9-14,17-20,36,39-43,53H,15-16,21-35H2,1-8H3,(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66).

What are the key properties of tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 945.26 g/mol, XLogP of 5.24, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 146586393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).