N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

C40H40Cl2F2N10O4 — CID 155396740

About N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (PubChem CID 155396740) has the molecular formula C40H40Cl2F2N10O4 and a molecular weight of 833.73 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
• PubChem CID: 155396740
• Molecular Formula: C40H40Cl2F2N10O4
• Molecular Weight: 833.73 g/mol
• Exact Mass: 832.26
• IUPAC Name: N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
• SMILES: N/C(=N\C[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)NCCN/C(N)=N/C[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C40H40Cl2F2N10O4/c41-29-11-9-25(17-31(29)43)51-35(55)37(57)53-33-23(15-21-5-1-3-7-27(21)33)19-49-39(45)47-13-14-48-40(46)50-20-24-16-22-6-2-4-8-28(22)34(24)54-38(58)36(56)52-26-10-12-30(42)32(44)18-26/h1-12,17-18,23-24,33-34H,13-16,19-20H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H3,45,47,49)(H3,46,48,50)/t23-,24-,33-,34-/m1/s1
• InChIKey: FYIOMIXRJNQLFU-JGSKXVKLSA-N
• XLogP: 3.72
• TPSA: 217.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?

The IUPAC name of N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (CID 155396740) is N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.

What is the SMILES notation for N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?

The canonical SMILES for N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is N/C(=N\C[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)NCCN/C(N)=N/C[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.

What is the InChIKey of N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?

The InChIKey is FYIOMIXRJNQLFU-JGSKXVKLSA-N. The full InChI is InChI=1S/C40H40Cl2F2N10O4/c41-29-11-9-25(17-31(29)43)51-35(55)37(57)53-33-23(15-21-5-1-3-7-27(21)33)19-49-39(45)47-13-14-48-40(46)50-20-24-16-22-6-2-4-8-28(22)34(24)54-38(58)36(56)52-26-10-12-30(42)32(44)18-26/h1-12,17-18,23-24,33-34H,13-16,19-20H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H3,45,47,49)(H3,46,48,50)/t23-,24-,33-,34-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?

N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide has a molecular weight of 833.73 g/mol, XLogP of 3.72, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is sourced from PubChem (CID 155396740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).