(2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C58H77FN12O7 — CID 167543134

About (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167543134) has the molecular formula C58H77FN12O7 and a molecular weight of 1073.33 g/mol. Its IUPAC name is (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167543134
• Molecular Formula: C58H77FN12O7
• Molecular Weight: 1073.33 g/mol
• Exact Mass: 1072.60
• IUPAC Name: (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCN[C@@H]1C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C1)CN(C1CC1)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N
• InChI: InChI=1S/C58H77FN12O7/c1-8-45(37-14-10-9-11-15-37)65-55(74)49-32-40(34-70(49)57(76)51(58(3,4)5)66-54(73)36(2)61-6)63-23-27-78-29-28-77-26-22-42(72)16-12-25-71-53(62-7)50-38-30-48(52(60)64-33-38)68-24-13-17-47(68)44-31-39(59)18-21-43(44)56(75)69(41-19-20-41)35-46(50)67-71/h9-11,14-15,18,21,30-31,33,36,40-41,45,47,49,51,61,63H,8,12-13,16-17,19-20,22-29,32,34-35H2,1-6H3,(H2,60,64)(H,65,74)(H,66,73)/t36-,40-,45+,47-,49-,51+/m1/s1
• InChIKey: WMBRGBKLAHMCOJ-AJZRRLEOSA-N
• XLogP: 6.41
• TPSA: 222.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.33
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167543134) is (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCN[C@@H]1C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C1)CN(C1CC1)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.

What is the InChIKey of (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is WMBRGBKLAHMCOJ-AJZRRLEOSA-N. The full InChI is InChI=1S/C58H77FN12O7/c1-8-45(37-14-10-9-11-15-37)65-55(74)49-32-40(34-70(49)57(76)51(58(3,4)5)66-54(73)36(2)61-6)63-23-27-78-29-28-77-26-22-42(72)16-12-25-71-53(62-7)50-38-30-48(52(60)64-33-38)68-24-13-17-47(68)44-31-39(59)18-21-43(44)56(75)69(41-19-20-41)35-46(50)67-71/h9-11,14-15,18,21,30-31,33,36,40-41,45,47,49,51,61,63H,8,12-13,16-17,19-20,22-29,32,34-35H2,1-6H3,(H2,60,64)(H,65,74)(H,66,73)/t36-,40-,45+,47-,49-,51+/m1/s1.

What are the key properties of (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1073.33 g/mol, XLogP of 6.41, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167543134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).