[3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium

C60H89N9O11+2 — CID 163513122

About [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium

[3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium (PubChem CID 163513122) has the molecular formula C60H89N9O11+2 and a molecular weight of 1112.42 g/mol. Its IUPAC name is [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium.

Molecular Properties

• Compound Name: [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium
• PubChem CID: 163513122
• Molecular Formula: C60H89N9O11+2
• Molecular Weight: 1112.42 g/mol
• Exact Mass: 1111.67
• IUPAC Name: [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium
• SMILES: CCCNC(=O)CCCCN(N)C=C([NH3+])COc1cc(C[N+]2(CC(=O)NC(CCc3ccccc3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)C3(C)CO3)CCOCC2)ccc1OC(C)=O
• InChI: InChI=1S/C60H87N9O11/c1-8-26-63-54(71)21-15-16-27-68(62)36-47(61)39-78-53-35-46(23-25-52(53)80-43(6)70)37-69(28-30-77-31-29-69)38-55(72)64-48(24-22-44-17-11-9-12-18-44)57(74)66-50(33-42(4)5)58(75)67-51(34-45-19-13-10-14-20-45)59(76)65-49(32-41(2)3)56(73)60(7)40-79-60/h9-14,17-20,23,25,35-36,41-42,48-51H,8,15-16,21-22,24,26-34,37-40,61-62H2,1-7H3,(H4-,63,64,65,66,67,71,72,74,75,76)/p+2
• InChIKey: OQNFFTHWSRZBRS-UHFFFAOYSA-P
• XLogP: 3.56
• TPSA: 276.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium?

The IUPAC name of [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium (CID 163513122) is [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium.

What is the SMILES notation for [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium?

The canonical SMILES for [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium is CCCNC(=O)CCCCN(N)C=C([NH3+])COc1cc(C[N+]2(CC(=O)NC(CCc3ccccc3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)C3(C)CO3)CCOCC2)ccc1OC(C)=O.

What is the InChIKey of [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium?

The InChIKey is OQNFFTHWSRZBRS-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H87N9O11/c1-8-26-63-54(71)21-15-16-27-68(62)36-47(61)39-78-53-35-46(23-25-52(53)80-43(6)70)37-69(28-30-77-31-29-69)38-55(72)64-48(24-22-44-17-11-9-12-18-44)57(74)66-50(33-42(4)5)58(75)67-51(34-45-19-13-10-14-20-45)59(76)65-49(32-41(2)3)56(73)60(7)40-79-60/h9-14,17-20,23,25,35-36,41-42,48-51H,8,15-16,21-22,24,26-34,37-40,61-62H2,1-7H3,(H4-,63,64,65,66,67,71,72,74,75,76)/p+2.

What are the key properties of [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium?

[3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium has a molecular weight of 1112.42 g/mol, XLogP of 3.56, 34 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-acetyloxy-5-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenoxy]-1-[amino-[5-oxo-5-(propylamino)pentyl]amino]prop-1-en-2-yl]azanium is sourced from PubChem (CID 163513122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).