bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)

C94H136F6N18O16 — CID 142656748

About bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)

bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate) (PubChem CID 142656748) has the molecular formula C94H136F6N18O16 and a molecular weight of 1888.22 g/mol. Its IUPAC name is bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)
• PubChem CID: 142656748
• Molecular Formula: C94H136F6N18O16
• Molecular Weight: 1888.22 g/mol
• Exact Mass: 1887.03
• IUPAC Name: bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)
• SMILES: O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc[n+](C)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(N)=O)C2CCCCC2)C(=O)N(C(C)C)C(C)C)cc1.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc[n+](C)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(N)=O)C2CCCCC2)C(=O)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/2C45H67N9O6.2C2HF3O2/c2*1-27(2)23-36(45(60)53-22-12-16-37(53)40(48)55)50-42(57)35(25-31-13-11-21-52(7)26-31)49-43(58)38(32-14-9-8-10-15-32)51-41(56)34(44(59)54(28(3)4)29(5)6)24-30-17-19-33(20-18-30)39(46)47;2*3-2(4,5)1(6)7/h2*11,13,17-21,26-29,32,34-38H,8-10,12,14-16,22-25H2,1-7H3,(H7-,46,47,48,49,50,51,55,56,57,58);2*(H,6,7)/t2*34?,35-,36-,37-,38-;;/m00../s1
• InChIKey: PNXYKTWBNSHQSC-WNSFHJAFSA-N
• XLogP: 3.40
• TPSA: 529.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.22
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate) (CID 142656748) is bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc[n+](C)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(N)=O)C2CCCCC2)C(=O)N(C(C)C)C(C)C)cc1.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc[n+](C)c2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(N)=O)C2CCCCC2)C(=O)N(C(C)C)C(C)C)cc1.

What is the InChIKey of bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)?

The InChIKey is PNXYKTWBNSHQSC-WNSFHJAFSA-N. The full InChI is InChI=1S/2C45H67N9O6.2C2HF3O2/c2*1-27(2)23-36(45(60)53-22-12-16-37(53)40(48)55)50-42(57)35(25-31-13-11-21-52(7)26-31)49-43(58)38(32-14-9-8-10-15-32)51-41(56)34(44(59)54(28(3)4)29(5)6)24-30-17-19-33(20-18-30)39(46)47;2*3-2(4,5)1(6)7/h2*11,13,17-21,26-29,32,34-38H,8-10,12,14-16,22-25H2,1-7H3,(H7-,46,47,48,49,50,51,55,56,57,58);2*(H,6,7)/t2*34?,35-,36-,37-,38-;;/m00../s1.

What are the key properties of bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate)?

bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1888.22 g/mol, XLogP of 3.40, 38 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(4-carbamimidoylphenyl)methyl]-N-[(1S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1-methylpyridin-1-ium-3-yl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N',N'-di(propan-2-yl)propanediamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 142656748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).