(2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

C49H65N10O13+ — CID 166799760

About (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 166799760) has the molecular formula C49H65N10O13+ and a molecular weight of 1002.12 g/mol. Its IUPAC name is (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• PubChem CID: 166799760
• Molecular Formula: C49H65N10O13+
• Molecular Weight: 1002.12 g/mol
• Exact Mass: 1001.47
• IUPAC Name: (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• SMILES: CCOc1c(C#N)c(N)cc(NC(=O)Cc2cc(OC)ccc2OC)[n+]1Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C49H64N10O13/c1-6-72-48-36(29-50)37(51)28-40(56-42(61)27-33-26-35(67-4)13-14-39(33)68-5)59(48)30-32-9-11-34(12-10-32)54-46(64)38(8-7-18-53-49(52)66)55-47(65)45(31(2)3)57-41(60)17-20-69-22-24-71-25-23-70-21-19-58-43(62)15-16-44(58)63/h9-16,26,28,31,38,45H,6-8,17-25,27,30H2,1-5H3,(H8,51,52,53,54,55,56,57,60,61,64,65,66)/p+1/t38-,45-/m0/s1
• InChIKey: GOSRXSGDLPUIHS-AINMFIOTSA-O
• XLogP: 1.45
• TPSA: 317.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.12
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (CID 166799760) is (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is CCOc1c(C#N)c(N)cc(NC(=O)Cc2cc(OC)ccc2OC)[n+]1Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The InChIKey is GOSRXSGDLPUIHS-AINMFIOTSA-O. The full InChI is InChI=1S/C49H64N10O13/c1-6-72-48-36(29-50)37(51)28-40(56-42(61)27-33-26-35(67-4)13-14-39(33)68-5)59(48)30-32-9-11-34(12-10-32)54-46(64)38(8-7-18-53-49(52)66)55-47(65)45(31(2)3)57-41(60)17-20-69-22-24-71-25-23-70-21-19-58-43(62)15-16-44(58)63/h9-16,26,28,31,38,45H,6-8,17-25,27,30H2,1-5H3,(H8,51,52,53,54,55,56,57,60,61,64,65,66)/p+1/t38-,45-/m0/s1.

What are the key properties of (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

(2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 1002.12 g/mol, XLogP of 1.45, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[4-amino-3-cyano-6-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-ethoxypyridin-1-ium-1-yl]methyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 166799760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).