tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate

C54H73N7O9 — CID 123271177

About tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate

tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate (PubChem CID 123271177) has the molecular formula C54H73N7O9 and a molecular weight of 964.22 g/mol. Its IUPAC name is tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate
• PubChem CID: 123271177
• Molecular Formula: C54H73N7O9
• Molecular Weight: 964.22 g/mol
• Exact Mass: 963.55
• IUPAC Name: tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C54H73N7O9/c1-51(2,3)44(59-48(64)68-12)46(62)57-39(31-36-24-26-37(27-25-36)40-22-16-17-28-55-40)33-42(69-50(66)70-53(7,8)9)41(32-35-19-14-13-15-20-35)58-47(63)45(52(4,5)6)61-30-29-60(49(61)65)34-38-21-18-23-43(56-38)54(10,11)67/h13-28,39,41-42,44-45,67H,29-34H2,1-12H3,(H,57,62)(H,58,63)(H,59,64)/t39-,41+,42+,44-,45-/m1/s1
• InChIKey: NXVZEVHVYJYMCJ-MEKVYTGZSA-N
• XLogP: 7.96
• TPSA: 201.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.22
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate?

The IUPAC name of tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate (CID 123271177) is tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate.

What is the SMILES notation for tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate?

The canonical SMILES for tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate is COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate?

The InChIKey is NXVZEVHVYJYMCJ-MEKVYTGZSA-N. The full InChI is InChI=1S/C54H73N7O9/c1-51(2,3)44(59-48(64)68-12)46(62)57-39(31-36-24-26-37(27-25-36)40-22-16-17-28-55-40)33-42(69-50(66)70-53(7,8)9)41(32-35-19-14-13-15-20-35)58-47(63)45(52(4,5)6)61-30-29-60(49(61)65)34-38-21-18-23-43(56-38)54(10,11)67/h13-28,39,41-42,44-45,67H,29-34H2,1-12H3,(H,57,62)(H,58,63)(H,59,64)/t39-,41+,42+,44-,45-/m1/s1.

What are the key properties of tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate?

tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate has a molecular weight of 964.22 g/mol, XLogP of 7.96, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2S,3S,5R)-2-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-3-yl] carbonate is sourced from PubChem (CID 123271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).