(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide

C52H71N10O9+ — CID 163497892

About (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide (PubChem CID 163497892) has the molecular formula C52H71N10O9+ and a molecular weight of 980.20 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
• PubChem CID: 163497892
• Molecular Formula: C52H71N10O9+
• Molecular Weight: 980.20 g/mol
• Exact Mass: 979.54
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
• SMILES: CC(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1)C(C)C
• InChI: InChI=1S/C52H70N10O9/c1-36(2)48(58-47(65)19-25-69-28-30-70-29-27-68-24-18-37(3)63)46(64)33-41(10-8-20-54-52(53)67)51(66)57-42-15-12-38(13-16-42)34-62(21-5-4-6-22-62)23-26-71-43-11-7-9-39(31-43)49-44-32-40(50-55-35-56-61-50)14-17-45(44)59-60-49/h7,9,11-17,31-32,35-36,41,48H,4-6,8,10,18-30,33-34H2,1-3H3,(H6-,53,54,55,56,57,58,59,60,61,65,66,67)/p+1/t41-,48+/m1/s1
• InChIKey: FTGITAOKWLJPTB-PBYLZTHZSA-O
• XLogP: 6.12
• TPSA: 254.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.20
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide (CID 163497892) is (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide is CC(=O)CCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1)C(C)C.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?

The InChIKey is FTGITAOKWLJPTB-PBYLZTHZSA-O. The full InChI is InChI=1S/C52H70N10O9/c1-36(2)48(58-47(65)19-25-69-28-30-70-29-27-68-24-18-37(3)63)46(64)33-41(10-8-20-54-52(53)67)51(66)57-42-15-12-38(13-16-42)34-62(21-5-4-6-22-62)23-26-71-43-11-7-9-39(31-43)49-44-32-40(50-55-35-56-61-50)14-17-45(44)59-60-49/h7,9,11-17,31-32,35-36,41,48H,4-6,8,10,18-30,33-34H2,1-3H3,(H6-,53,54,55,56,57,58,59,60,61,65,66,67)/p+1/t41-,48+/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide has a molecular weight of 980.20 g/mol, XLogP of 6.12, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide is sourced from PubChem (CID 163497892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).