(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

C49H67F6N9O8 — CID 161162857

About (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (PubChem CID 161162857) has the molecular formula C49H67F6N9O8 and a molecular weight of 1024.12 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
• PubChem CID: 161162857
• Molecular Formula: C49H67F6N9O8
• Molecular Weight: 1024.12 g/mol
• Exact Mass: 1023.50
• IUPAC Name: (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC(=O)CCCNC(=O)C[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C49H67F6N9O8/c1-32(56-3)42(67)59-39(44(69)63-24-12-18-36(63)30-61(46(71)48(50,51)52)26-21-34-14-7-5-8-15-34)28-38(65)20-11-23-58-41(66)29-40(60-43(68)33(2)57-4)45(70)64-25-13-19-37(64)31-62(47(72)49(53,54)55)27-22-35-16-9-6-10-17-35/h5-10,14-17,32-33,36-37,39-40,56-57H,11-13,18-31H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)/t32-,33-,36-,37-,39-,40-/m0/s1
• InChIKey: UQDNGCQAFIYFDO-FPQQJTOJSA-N
• XLogP: 2.67
• TPSA: 209.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1024.12
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
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 (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The IUPAC name of (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (CID 161162857) is (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is CN[C@@H](C)C(=O)N[C@@H](CC(=O)CCCNC(=O)C[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The InChIKey is UQDNGCQAFIYFDO-FPQQJTOJSA-N. The full InChI is InChI=1S/C49H67F6N9O8/c1-32(56-3)42(67)59-39(44(69)63-24-12-18-36(63)30-61(46(71)48(50,51)52)26-21-34-14-7-5-8-15-34)28-38(65)20-11-23-58-41(66)29-40(60-43(68)33(2)57-4)45(70)64-25-13-19-37(64)31-62(47(72)49(53,54)55)27-22-35-16-9-6-10-17-35/h5-10,14-17,32-33,36-37,39-40,56-57H,11-13,18-31H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)/t32-,33-,36-,37-,39-,40-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide has a molecular weight of 1024.12 g/mol, XLogP of 2.67, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-4,7-dioxo-7-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]heptyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 161162857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).