(2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

C57H79FN12O10 — CID 146476923

About (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476923) has the molecular formula C57H79FN12O10 and a molecular weight of 1111.33 g/mol. Its IUPAC name is (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146476923
• Molecular Formula: C57H79FN12O10
• Molecular Weight: 1111.33 g/mol
• Exact Mass: 1110.60
• IUPAC Name: (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](NC(=O)[C@@H]1C[C@H](NCCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C57H79FN12O10/c1-9-44(38-13-11-10-12-14-38)65-54(73)46-31-41(34-69(46)56(75)51(57(4,5)6)66-53(72)36(2)61-7)62-19-22-77-24-26-79-28-27-78-25-23-76-21-17-49(71)63-18-20-70-47(32-59)50-39-29-48(52(60)64-33-39)80-37(3)43-30-40(58)15-16-42(43)55(74)68(8)35-45(50)67-70/h10-16,29-30,33,36-37,41,44,46,51,61-62H,9,17-28,31,34-35H2,1-8H3,(H2,60,64)(H,63,71)(H,65,73)(H,66,72)/t36-,37+,41-,44+,46-,51?/m0/s1
• InChIKey: ZPSINTXZLORZQB-RQCPHRQOSA-N
• XLogP: 3.80
• TPSA: 278.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.33
LogP ≤ 5	3.80
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 (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476923) is (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1C[C@H](NCCOCCOCCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is ZPSINTXZLORZQB-RQCPHRQOSA-N. The full InChI is InChI=1S/C57H79FN12O10/c1-9-44(38-13-11-10-12-14-38)65-54(73)46-31-41(34-69(46)56(75)51(57(4,5)6)66-53(72)36(2)61-7)62-19-22-77-24-26-79-28-27-78-25-23-76-21-17-49(71)63-18-20-70-47(32-59)50-39-29-48(52(60)64-33-39)80-37(3)43-30-40(58)15-16-42(43)55(74)68(8)35-45(50)67-70/h10-16,29-30,33,36-37,41,44,46,51,61-62H,9,17-28,31,34-35H2,1-8H3,(H2,60,64)(H,63,71)(H,65,73)(H,66,72)/t36-,37+,41-,44+,46-,51?/m0/s1.

What are the key properties of (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1111.33 g/mol, XLogP of 3.80, 27 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146476923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).