(3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H58F3N9O5 — CID 167356969

About (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356969) has the molecular formula C52H58F3N9O5 and a molecular weight of 946.09 g/mol. Its IUPAC name is (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356969
• Molecular Formula: C52H58F3N9O5
• Molecular Weight: 946.09 g/mol
• Exact Mass: 945.45
• IUPAC Name: (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCNC(=O)[C@H](Cn1cc(-c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)nn1)NC(=O)NCCc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C52H58F3N9O5/c1-2-3-4-11-25-56-49(67)46(60-51(69)57-26-24-33-16-22-38(23-17-33)52(53,54)55)32-64-31-45(61-62-64)36-18-20-37(21-19-36)50(68)63-29-41(47(65)58-43-27-39(43)34-12-7-5-8-13-34)42(30-63)48(66)59-44-28-40(44)35-14-9-6-10-15-35/h5-10,12-23,31,39-44,46H,2-4,11,24-30,32H2,1H3,(H,56,67)(H,58,65)(H,59,66)(H2,57,60,69)/t39-,40-,41-,42-,43+,44+,46+/m1/s1
• InChIKey: PEWNDOFFJMOFMN-XTBMNDITSA-N
• XLogP: 6.60
• TPSA: 179.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.09
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356969) is (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCNC(=O)[C@H](Cn1cc(-c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)nn1)NC(=O)NCCc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is PEWNDOFFJMOFMN-XTBMNDITSA-N. The full InChI is InChI=1S/C52H58F3N9O5/c1-2-3-4-11-25-56-49(67)46(60-51(69)57-26-24-33-16-22-38(23-17-33)52(53,54)55)32-64-31-45(61-62-64)36-18-20-37(21-19-36)50(68)63-29-41(47(65)58-43-27-39(43)34-12-7-5-8-13-34)42(30-63)48(66)59-44-28-40(44)35-14-9-6-10-15-35/h5-10,12-23,31,39-44,46H,2-4,11,24-30,32H2,1H3,(H,56,67)(H,58,65)(H,59,66)(H2,57,60,69)/t39-,40-,41-,42-,43+,44+,46+/m1/s1.

What are the key properties of (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 946.09 g/mol, XLogP of 6.60, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[1-[(2S)-3-(hexylamino)-3-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoylamino]propyl]triazol-4-yl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).