N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C58H76N10O7 — CID 176582355

About N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 176582355) has the molecular formula C58H76N10O7 and a molecular weight of 1025.31 g/mol. Its IUPAC name is N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 176582355
• Molecular Formula: C58H76N10O7
• Molecular Weight: 1025.31 g/mol
• Exact Mass: 1024.59
• IUPAC Name: N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@H](C(=O)NCCCCCNC(=O)c3ccc(N4CCN(Cc5cnc6cc(CC)c(=O)[nH]c6c5)CC4)cn3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C58H76N10O7/c1-4-41-32-50-51(64-55(41)70)30-40(34-62-50)38-66-26-28-67(29-27-66)47-20-22-49(63-36-47)57(72)60-23-10-7-11-24-61-58(73)54(42-14-8-6-9-15-42)65-56(71)44-17-12-16-43(31-44)46-18-13-25-68(39-46)53(69)37-59-35-45-19-21-48(74-3)33-52(45)75-5-2/h12,16-17,19-22,30-34,36,42,46,54,59H,4-11,13-15,18,23-29,35,37-39H2,1-3H3,(H,60,72)(H,61,73)(H,64,70)(H,65,71)/t46?,54-/m0/s1
• InChIKey: PWFXFGJBZUAHNC-CFOFDERMSA-N
• XLogP: 6.50
• TPSA: 203.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.31
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
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 N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 176582355) is N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)N[C@H](C(=O)NCCCCCNC(=O)c3ccc(N4CCN(Cc5cnc6cc(CC)c(=O)[nH]c6c5)CC4)cn3)C3CCCCC3)c2)C1.

What is the InChIKey of N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is PWFXFGJBZUAHNC-CFOFDERMSA-N. The full InChI is InChI=1S/C58H76N10O7/c1-4-41-32-50-51(64-55(41)70)30-40(34-62-50)38-66-26-28-67(29-27-66)47-20-22-49(63-36-47)57(72)60-23-10-7-11-24-61-58(73)54(42-14-8-6-9-15-42)65-56(71)44-17-12-16-43(31-44)46-18-13-25-68(39-46)53(69)37-59-35-45-19-21-48(74-3)33-52(45)75-5-2/h12,16-17,19-22,30-34,36,42,46,54,59H,4-11,13-15,18,23-29,35,37-39H2,1-3H3,(H,60,72)(H,61,73)(H,64,70)(H,65,71)/t46?,54-/m0/s1.

What are the key properties of N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 1025.31 g/mol, XLogP of 6.50, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176582355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).