tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

C55H83N5O8 — CID 161160553

About tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (PubChem CID 161160553) has the molecular formula C55H83N5O8 and a molecular weight of 942.30 g/mol. Its IUPAC name is tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• PubChem CID: 161160553
• Molecular Formula: C55H83N5O8
• Molecular Weight: 942.30 g/mol
• Exact Mass: 941.62
• IUPAC Name: tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(N1CCCCC1)C2
• InChI: InChI=1S/C55H83N5O8/c1-39(2)32-45(57-49(63)43(33-40-20-12-9-13-21-40)36-48(62)46(34-41-22-14-10-15-23-41)58-52(66)68-54(6,7)8)47(61)35-42(24-16-17-27-56-51(65)67-53(3,4)5)50(64)60-30-25-55(26-31-60)37-44(38-55)59-28-18-11-19-29-59/h9-10,12-15,20-23,39,42-46H,11,16-19,24-38H2,1-8H3,(H,56,65)(H,57,63)(H,58,66)/t42-,43-,45+,46+/m0/s1
• InChIKey: UPWBDNATZWAJFO-PVIZNTCDSA-N
• XLogP: 9.00
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.30
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate (CID 161160553) is tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(N1CCCCC1)C2.

What is the InChIKey of tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

The InChIKey is UPWBDNATZWAJFO-PVIZNTCDSA-N. The full InChI is InChI=1S/C55H83N5O8/c1-39(2)32-45(57-49(63)43(33-40-20-12-9-13-21-40)36-48(62)46(34-41-22-14-10-15-23-41)58-52(66)68-54(6,7)8)47(61)35-42(24-16-17-27-56-51(65)67-53(3,4)5)50(64)60-30-25-55(26-31-60)37-44(38-55)59-28-18-11-19-29-59/h9-10,12-15,20-23,39,42-46H,11,16-19,24-38H2,1-8H3,(H,56,65)(H,57,63)(H,58,66)/t42-,43-,45+,46+/m0/s1.

What are the key properties of tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate?

tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 942.30 g/mol, XLogP of 9.00, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 161160553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).