(2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C57H78FN13O5 — CID 146477094

About (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146477094) has the molecular formula C57H78FN13O5 and a molecular weight of 1044.33 g/mol. Its IUPAC name is (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146477094
• Molecular Formula: C57H78FN13O5
• Molecular Weight: 1044.33 g/mol
• Exact Mass: 1043.62
• IUPAC Name: (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(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/C57H78FN13O5/c1-8-43(37-19-14-13-15-20-37)65-54(74)47-31-40(34-70(47)56(76)51(57(3,4)5)66-53(73)36(2)61-6)62-25-17-12-10-9-11-16-22-49(72)63-26-28-71-48-35-68(7)55(75)41-24-23-39(58)30-42(41)45-21-18-27-69(45)46-29-38(33-64-52(46)60)50(48)44(32-59)67-71/h13-15,19-20,23-24,29-30,33,36,40,43,45,47,51,61-62H,8-12,16-18,21-22,25-28,31,34-35H2,1-7H3,(H2,60,64)(H,63,72)(H,65,74)(H,66,73)/t36-,40-,43+,45-,47-,51?/m1/s1
• InChIKey: HWCJSKUCNWCXCS-SMMLAWFMSA-N
• XLogP: 6.28
• TPSA: 235.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.33
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146477094) is (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-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](NCCCCCCCCC(=O)NCCn2nc(C#N)c3c2CN(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-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is HWCJSKUCNWCXCS-SMMLAWFMSA-N. The full InChI is InChI=1S/C57H78FN13O5/c1-8-43(37-19-14-13-15-20-37)65-54(74)47-31-40(34-70(47)56(76)51(57(3,4)5)66-53(73)36(2)61-6)62-25-17-12-10-9-11-16-22-49(72)63-26-28-71-48-35-68(7)55(75)41-24-23-39(58)30-42(41)45-21-18-27-69(45)46-29-38(33-64-52(46)60)50(48)44(32-59)67-71/h13-15,19-20,23-24,29-30,33,36,40,43,45,47,51,61-62H,8-12,16-18,21-22,25-28,31,34-35H2,1-7H3,(H2,60,64)(H,63,72)(H,65,74)(H,66,73)/t36-,40-,43+,45-,47-,51?/m1/s1.

What are the key properties of (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1044.33 g/mol, XLogP of 6.28, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[9-[2-[(6R)-24-amino-19-cyano-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(20),18,21(25),22-octaen-17-yl]ethylamino]-9-oxononyl]amino]-1-[3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146477094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).