4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide

C56H74F6N10O8 — CID 58969894

About 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide

4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide (PubChem CID 58969894) has the molecular formula C56H74F6N10O8 and a molecular weight of 1129.26 g/mol. Its IUPAC name is 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
• PubChem CID: 58969894
• Molecular Formula: C56H74F6N10O8
• Molecular Weight: 1129.26 g/mol
• Exact Mass: 1128.56
• IUPAC Name: 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)NC(CCCNC(=O)c1ccc(C(=O)NCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)C(F)(F)F)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C56H74F6N10O8/c1-37(63-3)47(73)67-45(51(77)71-31-13-19-43(71)35-69(53(79)55(57,58)59)33-27-39-15-7-5-8-16-39)21-11-29-65-49(75)41-23-25-42(26-24-41)50(76)66-30-12-22-46(68-48(74)38(2)64-4)52(78)72-32-14-20-44(72)36-70(54(80)56(60,61)62)34-28-40-17-9-6-10-18-40/h5-10,15-18,23-26,37-38,43-46,63-64H,11-14,19-22,27-36H2,1-4H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,43-,44-,45-,46?/m0/s1
• InChIKey: HAPPWJLRCIAGDQ-JFBDRXAOSA-N
• XLogP: 4.14
• TPSA: 221.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.26
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide (CID 58969894) is 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)NC(CCCNC(=O)c1ccc(C(=O)NCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2CN(CCc2ccccc2)C(=O)C(F)(F)F)cc1)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

The InChIKey is HAPPWJLRCIAGDQ-JFBDRXAOSA-N. The full InChI is InChI=1S/C56H74F6N10O8/c1-37(63-3)47(73)67-45(51(77)71-31-13-19-43(71)35-69(53(79)55(57,58)59)33-27-39-15-7-5-8-16-39)21-11-29-65-49(75)41-23-25-42(26-24-41)50(76)66-30-12-22-46(68-48(74)38(2)64-4)52(78)72-32-14-20-44(72)36-70(54(80)56(60,61)62)34-28-40-17-9-6-10-18-40/h5-10,15-18,23-26,37-38,43-46,63-64H,11-14,19-22,27-36H2,1-4H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t37-,38-,43-,44-,45-,46?/m0/s1.

What are the key properties of 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide?

4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide has a molecular weight of 1129.26 g/mol, XLogP of 4.14, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58969894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).