(2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C59H85FN12O10 — CID 167264523

About (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167264523) has the molecular formula C59H85FN12O10 and a molecular weight of 1141.40 g/mol. Its IUPAC name is (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167264523
• Molecular Formula: C59H85FN12O10
• Molecular Weight: 1141.40 g/mol
• Exact Mass: 1140.65
• IUPAC Name: (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2OC)-c2cnc(N)c(c2)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/C59H85FN12O10/c1-9-45(39-14-11-10-12-15-39)66-55(75)49-34-42(36-71(49)57(77)52(59(3,4)5)67-54(74)38(2)62-6)63-21-25-80-27-29-82-31-30-81-28-26-79-24-19-50(73)64-20-23-72-58(78-8)51-40-32-48(53(61)65-35-40)70-22-13-16-47(70)44-33-41(60)17-18-43(44)56(76)69(7)37-46(51)68-72/h10-12,14-15,17-18,32-33,35,38,42,45,47,49,52,62-63H,9,13,16,19-31,34,36-37H2,1-8H3,(H2,61,65)(H,64,73)(H,66,75)(H,67,74)/t38-,42-,45+,47-,49-,52+/m1/s1
• InChIKey: RNEYNZMEXFNMQO-JVFMEJEKSA-N
• XLogP: 4.14
• TPSA: 258.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167264523) is (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2OC)-c2cnc(N)c(c2)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-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is RNEYNZMEXFNMQO-JVFMEJEKSA-N. The full InChI is InChI=1S/C59H85FN12O10/c1-9-45(39-14-11-10-12-15-39)66-55(75)49-34-42(36-71(49)57(77)52(59(3,4)5)67-54(74)38(2)62-6)63-21-25-80-27-29-82-31-30-81-28-26-79-24-19-50(73)64-20-23-72-58(78-8)51-40-32-48(53(61)65-35-40)70-22-13-16-47(70)44-33-41(60)17-18-43(44)56(76)69(7)37-46(51)68-72/h10-12,14-15,17-18,32-33,35,38,42,45,47,49,52,62-63H,9,13,16,19-31,34,36-37H2,1-8H3,(H2,61,65)(H,64,73)(H,66,75)(H,67,74)/t38-,42-,45+,47-,49-,52+/m1/s1.

What are the key properties of (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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 1141.40 g/mol, XLogP of 4.14, 28 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[2-[2-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-methoxy-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]ethoxy]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 167264523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).