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

C55H73FN14O8 — CID 146476959

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

(2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476959) has the molecular formula C55H73FN14O8 and a molecular weight of 1077.28 g/mol. Its IUPAC name is (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146476959
• Molecular Formula: C55H73FN14O8
• Molecular Weight: 1077.28 g/mol
• Exact Mass: 1076.57
• IUPAC Name: (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C55H73FN14O8/c1-8-39(34-13-10-9-11-14-34)64-52(74)43-28-36(31-69(43)54(76)48(55(3,4)5)65-51(73)33(2)59-6)62-46(72)19-24-78-26-25-77-23-18-45(71)60-20-22-70-44(29-57)47-40-30-61-49(58)50(63-40)68-21-12-15-42(68)38-27-35(56)16-17-37(38)53(75)67(7)32-41(47)66-70/h9-11,13-14,16-17,27,30,33,36,39,42-43,48,59H,8,12,15,18-26,28,31-32H2,1-7H3,(H2,58,61)(H,60,71)(H,62,72)(H,64,74)(H,65,73)/t33-,36-,39+,42-,43-,48+/m1/s1
• InChIKey: VLXDUXTXBOHXRM-GSLFDHSISA-N
• XLogP: 3.28
• TPSA: 284.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.28
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476959) is (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-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-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1.

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

The InChIKey is VLXDUXTXBOHXRM-GSLFDHSISA-N. The full InChI is InChI=1S/C55H73FN14O8/c1-8-39(34-13-10-9-11-14-34)64-52(74)43-28-36(31-69(43)54(76)48(55(3,4)5)65-51(73)33(2)59-6)62-46(72)19-24-78-26-25-77-23-18-45(71)60-20-22-70-44(29-57)47-40-30-61-49(58)50(63-40)68-21-12-15-42(68)38-27-35(56)16-17-37(38)53(75)67(7)32-41(47)66-70/h9-11,13-14,16-17,27,30,33,36,39,42-43,48,59H,8,12,15,18-26,28,31-32H2,1-7H3,(H2,58,61)(H,60,71)(H,62,72)(H,64,74)(H,65,73)/t33-,36-,39+,42-,43-,48+/m1/s1.

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

(2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1077.28 g/mol, XLogP of 3.28, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146476959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).