(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C62H82F6N12O10 — CID 159284776

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159284776) has the molecular formula C62H82F6N12O10 and a molecular weight of 1269.40 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 159284776
• Molecular Formula: C62H82F6N12O10
• Molecular Weight: 1269.40 g/mol
• Exact Mass: 1268.62
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)Nc2ccc(NC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C58H82N12O8.C4F6O2/c1-33(59-9)49(71)67-47(57(3,4)5)53(75)69-31-39(29-45(69)51(73)65-43-23-15-19-35-17-11-13-21-41(35)43)63-55(77)61-37-25-27-38(28-26-37)62-56(78)64-40-30-46(52(74)66-44-24-16-20-36-18-12-14-22-42(36)44)70(32-40)54(76)48(58(6,7)8)68-50(72)34(2)60-10;5-3(6,7)1(11)2(12)4(8,9)10/h11-14,17-18,21-22,25-28,33-34,39-40,43-48,59-60H,15-16,19-20,23-24,29-32H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H2,61,63,77)(H2,62,64,78);/t33-,34-,39-,40-,43+,44+,45-,46?,47+,48+;/m0./s1
• InChIKey: KZJJDVKYBBQBDX-LMNOVTHISA-N
• XLogP: 5.78
• TPSA: 297.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.40
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159284776) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)Nc2ccc(NC(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is KZJJDVKYBBQBDX-LMNOVTHISA-N. The full InChI is InChI=1S/C58H82N12O8.C4F6O2/c1-33(59-9)49(71)67-47(57(3,4)5)53(75)69-31-39(29-45(69)51(73)65-43-23-15-19-35-17-11-13-21-41(35)43)63-55(77)61-37-25-27-38(28-26-37)62-56(78)64-40-30-46(52(74)66-44-24-16-20-36-18-12-14-22-42(36)44)70(32-40)54(76)48(58(6,7)8)68-50(72)34(2)60-10;5-3(6,7)1(11)2(12)4(8,9)10/h11-14,17-18,21-22,25-28,33-34,39-40,43-48,59-60H,15-16,19-20,23-24,29-32H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H2,61,63,77)(H2,62,64,78);/t33-,34-,39-,40-,43+,44+,45-,46?,47+,48+;/m0./s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1269.40 g/mol, XLogP of 5.78, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoylamino]phenyl]carbamoylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159284776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).