(2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C55H75FN12O8 — CID 167264222

About (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167264222) has the molecular formula C55H75FN12O8 and a molecular weight of 1051.28 g/mol. Its IUPAC name is (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167264222
• Molecular Formula: C55H75FN12O8
• Molecular Weight: 1051.28 g/mol
• Exact Mass: 1050.58
• IUPAC Name: (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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)NCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CN1C(=O)C(NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C55H75FN12O8/c1-8-42(35-13-10-9-11-14-35)62-52(72)46-29-38(31-68(46)54(74)49(55(3,4)5)63-51(71)34(2)58-6)61-48(70)19-24-76-26-25-75-23-18-47(69)59-20-22-66-32-41-36-27-45(50(57)60-30-36)67-21-12-15-44(67)40-28-37(56)16-17-39(40)53(73)65(7)33-43(41)64-66/h9-11,13-14,16-17,27-28,30,32,34,38,42,44,46,49,58H,8,12,15,18-26,29,31,33H2,1-7H3,(H2,57,60)(H,59,69)(H,61,70)(H,62,72)(H,63,71)/t34-,38-,42+,44-,46-,49?/m1/s1
• InChIKey: HFAKSJVABGEYHX-WCMZPLMNSA-N
• XLogP: 4.02
• TPSA: 247.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.28
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167264222) is (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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)NCCn2cc3c(n2)CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc-3cnc2N)CN1C(=O)C(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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is HFAKSJVABGEYHX-WCMZPLMNSA-N. The full InChI is InChI=1S/C55H75FN12O8/c1-8-42(35-13-10-9-11-14-35)62-52(72)46-29-38(31-68(46)54(74)49(55(3,4)5)63-51(71)34(2)58-6)61-48(70)19-24-76-26-25-75-23-18-47(69)59-20-22-66-32-41-36-27-45(50(57)60-30-36)67-21-12-15-44(67)40-28-37(56)16-17-39(40)53(73)65(7)33-43(41)64-66/h9-11,13-14,16-17,27-28,30,32,34,38,42,44,46,49,58H,8,12,15,18-26,29,31,33H2,1-7H3,(H2,57,60)(H,59,69)(H,61,70)(H,62,72)(H,63,71)/t34-,38-,42+,44-,46-,49?/m1/s1.

What are the key properties of (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[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-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1051.28 g/mol, XLogP of 4.02, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[3-[2-[3-[2-[(6R)-24-amino-9-fluoro-14-methyl-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]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167264222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).