(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C58H80F6N10O8 — CID 157312623

About (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157312623) has the molecular formula C58H80F6N10O8 and a molecular weight of 1159.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 157312623
• Molecular Formula: C58H80F6N10O8
• Molecular Weight: 1159.33 g/mol
• Exact Mass: 1158.61
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)Nc1ccc(NC(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C54H80N10O6.C4F6O2/c1-37(55-9)47(65)59-45(53(3,4)5)49(67)63-31-17-23-43(63)35-61(33-29-39-19-13-11-14-20-39)51(69)57-41-25-27-42(28-26-41)58-52(70)62(34-30-40-21-15-12-16-22-40)36-44-24-18-32-64(44)50(68)46(54(6,7)8)60-48(66)38(2)56-10;5-3(6,7)1(11)2(12)4(8,9)10/h11-16,19-22,25-28,37-38,43-46,55-56H,17-18,23-24,29-36H2,1-10H3,(H,57,69)(H,58,70)(H,59,65)(H,60,66);/t37-,38-,43-,44-,45+,46+;/m0./s1
• InChIKey: BDFICBRHVBKFAH-YKRQGPPQSA-N
• XLogP: 7.35
• TPSA: 221.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.33
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157312623) is (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)Nc1ccc(NC(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is BDFICBRHVBKFAH-YKRQGPPQSA-N. The full InChI is InChI=1S/C54H80N10O6.C4F6O2/c1-37(55-9)47(65)59-45(53(3,4)5)49(67)63-31-17-23-43(63)35-61(33-29-39-19-13-11-14-20-39)51(69)57-41-25-27-42(28-26-41)58-52(70)62(34-30-40-21-15-12-16-22-40)36-44-24-18-32-64(44)50(68)46(54(6,7)8)60-48(66)38(2)56-10;5-3(6,7)1(11)2(12)4(8,9)10/h11-16,19-22,25-28,37-38,43-46,55-56H,17-18,23-24,29-36H2,1-10H3,(H,57,69)(H,58,70)(H,59,65)(H,60,66);/t37-,38-,43-,44-,45+,46+;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1159.33 g/mol, XLogP of 7.35, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157312623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).