(2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

C54H71FN12O9 — CID 146476740

About (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476740) has the molecular formula C54H71FN12O9 and a molecular weight of 1051.23 g/mol. Its IUPAC name is (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146476740
• Molecular Formula: C54H71FN12O9
• Molecular Weight: 1051.23 g/mol
• Exact Mass: 1050.55
• IUPAC Name: (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-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](NC(=O)CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C54H71FN12O9/c1-9-40(34-13-11-10-12-14-34)62-51(71)42-27-37(30-66(42)53(73)48(54(4,5)6)63-50(70)32(2)58-7)61-46(69)18-22-75-24-23-74-21-17-45(68)59-19-20-67-43(28-56)47-35-25-44(49(57)60-29-35)76-33(3)39-26-36(55)15-16-38(39)52(72)65(8)31-41(47)64-67/h10-16,25-26,29,32-33,37,40,42,48,58H,9,17-24,27,30-31H2,1-8H3,(H2,57,60)(H,59,68)(H,61,69)(H,62,71)(H,63,70)/t32-,33+,37-,40+,42-,48+/m0/s1
• InChIKey: SSJKEIPACGTXJL-KYZJBKLISA-N
• XLogP: 3.69
• TPSA: 277.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.23
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476740) is (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-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-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-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](NC(=O)CCOCCOCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)O[C@H](C)c2cc(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 (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is SSJKEIPACGTXJL-KYZJBKLISA-N. The full InChI is InChI=1S/C54H71FN12O9/c1-9-40(34-13-11-10-12-14-34)62-51(71)42-27-37(30-66(42)53(73)48(54(4,5)6)63-50(70)32(2)58-7)61-46(69)18-22-75-24-23-74-21-17-45(68)59-19-20-67-43(28-56)47-35-25-44(49(57)60-29-35)76-33(3)39-26-36(55)15-16-38(39)52(72)65(8)31-41(47)64-67/h10-16,25-26,29,32-33,37,40,42,48,58H,9,17-24,27,30-31H2,1-8H3,(H2,57,60)(H,59,68)(H,61,69)(H,62,71)(H,63,70)/t32-,33+,37-,40+,42-,48+/m0/s1.

What are the key properties of (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1051.23 g/mol, XLogP of 3.69, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[3-[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]propanoylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146476740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).