(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

C52H74F6N10O8 — CID 24876054

About (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (PubChem CID 24876054) has the molecular formula C52H74F6N10O8 and a molecular weight of 1081.21 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
• PubChem CID: 24876054
• Molecular Formula: C52H74F6N10O8
• Molecular Weight: 1081.21 g/mol
• Exact Mass: 1080.56
• IUPAC Name: (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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)NCCCCCCNC(=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/C52H74F6N10O8/c1-35(59-3)45(71)63-41(47(73)67-27-15-21-39(67)33-65(49(75)51(53,54)55)29-23-37-17-9-7-10-18-37)31-43(69)61-25-13-5-6-14-26-62-44(70)32-42(64-46(72)36(2)60-4)48(74)68-28-16-22-40(68)34-66(50(76)52(56,57)58)30-24-38-19-11-8-12-20-38/h7-12,17-20,35-36,39-42,59-60H,5-6,13-16,21-34H2,1-4H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t35-,36+,39-,40-,41-,42-/m0/s1
• InChIKey: DQICXHJIVYRAKV-FWUWUBQTSA-N
• XLogP: 2.99
• TPSA: 221.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.21
LogP ≤ 5	2.99
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 (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (CID 24876054) is (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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)NCCCCCCNC(=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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The InChIKey is DQICXHJIVYRAKV-FWUWUBQTSA-N. The full InChI is InChI=1S/C52H74F6N10O8/c1-35(59-3)45(71)63-41(47(73)67-27-15-21-39(67)33-65(49(75)51(53,54)55)29-23-37-17-9-7-10-18-37)31-43(69)61-25-13-5-6-14-26-62-44(70)32-42(64-46(72)36(2)60-4)48(74)68-28-16-22-40(68)34-66(50(76)52(56,57)58)30-24-38-19-11-8-12-20-38/h7-12,17-20,35-36,39-42,59-60H,5-6,13-16,21-34H2,1-4H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t35-,36+,39-,40-,41-,42-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-N-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide has a molecular weight of 1081.21 g/mol, XLogP of 2.99, 29 rotatable bonds, 6 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-[6-[[(3S)-3-[[(2R)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanoyl]amino]hexyl]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 24876054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).