tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate

C56H76N10O8 — CID 176580279

About tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176580279) has the molecular formula C56H76N10O8 and a molecular weight of 1017.29 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176580279
• Molecular Formula: C56H76N10O8
• Molecular Weight: 1017.29 g/mol
• Exact Mass: 1016.58
• IUPAC Name: tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCOC5CCN(C(=O)[C@H](NC(=O)c6cccc(C7CCCN(C(=O)CNC(=O)OC(C)(C)C)C7)c6)C6CCCCC6)CC5)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C56H76N10O8/c1-5-39-32-47-48(61-51(39)68)30-38(33-58-47)36-63-25-27-64(28-26-63)44-17-18-46(59-34-44)53(70)57-21-11-29-73-45-19-23-65(24-20-45)54(71)50(40-12-7-6-8-13-40)62-52(69)42-15-9-14-41(31-42)43-16-10-22-66(37-43)49(67)35-60-55(72)74-56(2,3)4/h9,14-15,17-18,30-34,40,43,45,50H,5-8,10-13,16,19-29,35-37H2,1-4H3,(H,57,70)(H,60,72)(H,61,68)(H,62,69)/t43?,50-/m1/s1
• InChIKey: OAMDGTHMRIMJKY-RGDJKULVSA-N
• XLogP: 5.94
• TPSA: 211.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.29
LogP ≤ 5	5.94
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 tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 176580279) is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCCOC5CCN(C(=O)[C@H](NC(=O)c6cccc(C7CCCN(C(=O)CNC(=O)OC(C)(C)C)C7)c6)C6CCCCC6)CC5)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is OAMDGTHMRIMJKY-RGDJKULVSA-N. The full InChI is InChI=1S/C56H76N10O8/c1-5-39-32-47-48(61-51(39)68)30-38(33-58-47)36-63-25-27-64(28-26-63)44-17-18-46(59-34-44)53(70)57-21-11-29-73-45-19-23-65(24-20-45)54(71)50(40-12-7-6-8-13-40)62-52(69)42-15-9-14-41(31-42)43-16-10-22-66(37-43)49(67)35-60-55(72)74-56(2,3)4/h9,14-15,17-18,30-34,40,43,45,50H,5-8,10-13,16,19-29,35-37H2,1-4H3,(H,57,70)(H,60,72)(H,61,68)(H,62,69)/t43?,50-/m1/s1.

What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1017.29 g/mol, XLogP of 5.94, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[3-[[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]amino]propoxy]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176580279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).