N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C53H66F3N10O7+ — CID 11170743

About N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 11170743) has the molecular formula C53H66F3N10O7+ and a molecular weight of 1012.17 g/mol. Its IUPAC name is N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 11170743
• Molecular Formula: C53H66F3N10O7+
• Molecular Weight: 1012.17 g/mol
• Exact Mass: 1011.51
• IUPAC Name: N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NO
• InChI: InChI=1S/C53H65F3N10O7/c1-33(2)46(49(72)62-73)61-45(69)32-58-44(68)31-59-48(71)38(60-47(70)34-25-27-35(28-26-34)52(63-64-52)53(54,55)56)19-12-14-29-57-43(67)24-13-15-30-66-40-21-11-9-18-37(40)51(5,6)42(66)23-16-22-41-50(3,4)36-17-8-10-20-39(36)65(41)7/h8-11,16-18,20-23,25-28,33,38,46H,12-15,19,24,29-32H2,1-7H3,(H6-,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73)/p+1/t38-,46-/m0/s1
• InChIKey: KIBYABYMXSXYIQ-DWASKABQSA-O
• XLogP: 6.25
• TPSA: 225.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.17
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 11170743) is N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCCN1/C(=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is KIBYABYMXSXYIQ-DWASKABQSA-O. The full InChI is InChI=1S/C53H65F3N10O7/c1-33(2)46(49(72)62-73)61-45(69)32-58-44(68)31-59-48(71)38(60-47(70)34-25-27-35(28-26-34)52(63-64-52)53(54,55)56)19-12-14-29-57-43(67)24-13-15-30-66-40-21-11-9-18-37(40)51(5,6)42(66)23-16-22-41-50(3,4)36-17-8-10-20-39(36)65(41)7/h8-11,16-18,20-23,25-28,33,38,46H,12-15,19,24,29-32H2,1-7H3,(H6-,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73)/p+1/t38-,46-/m0/s1.

What are the key properties of N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1012.17 g/mol, XLogP of 6.25, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 11170743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).