1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid

C55H82N4O12 — CID 158346072

About 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid

1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 158346072) has the molecular formula C55H82N4O12 and a molecular weight of 991.28 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid
• PubChem CID: 158346072
• Molecular Formula: C55H82N4O12
• Molecular Weight: 991.28 g/mol
• Exact Mass: 990.59
• IUPAC Name: 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid
• 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[C@@H]1COC(C)(C)O1)C(=O)N1CCC(CC(=O)OC(C)(C)C)(C(=O)O)CC1
• InChI: InChI=1S/C55H82N4O12/c1-37(2)29-43(57-48(63)41(30-38-19-13-11-14-20-38)33-46(61)44(31-39-21-15-12-16-22-39)58-51(67)71-53(6,7)8)45(60)32-40(23-17-18-26-56-35-42-36-68-54(9,10)69-42)49(64)59-27-24-55(25-28-59,50(65)66)34-47(62)70-52(3,4)5/h11-16,19-22,37,40-44,56H,17-18,23-36H2,1-10H3,(H,57,63)(H,58,67)(H,65,66)/t40-,41-,42+,43+,44+/m0/s1
• InChIKey: QTCYKBJNKDIDEW-GKPJVNLYSA-N
• XLogP: 7.38
• TPSA: 215.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.28
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid (CID 158346072) is 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid 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[C@@H]1COC(C)(C)O1)C(=O)N1CCC(CC(=O)OC(C)(C)C)(C(=O)O)CC1.

What is the InChIKey of 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?

The InChIKey is QTCYKBJNKDIDEW-GKPJVNLYSA-N. The full InChI is InChI=1S/C55H82N4O12/c1-37(2)29-43(57-48(63)41(30-38-19-13-11-14-20-38)33-46(61)44(31-39-21-15-12-16-22-39)58-51(67)71-53(6,7)8)45(60)32-40(23-17-18-26-56-35-42-36-68-54(9,10)69-42)49(64)59-27-24-55(25-28-59,50(65)66)34-47(62)70-52(3,4)5/h11-16,19-22,37,40-44,56H,17-18,23-36H2,1-10H3,(H,57,63)(H,58,67)(H,65,66)/t40-,41-,42+,43+,44+/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?

1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 991.28 g/mol, XLogP of 7.38, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]butyl]-7-methyl-4-oxooctanoyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158346072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).