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

C54H73FN12O8 — CID 146476738

About (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476738) has the molecular formula C54H73FN12O8 and a molecular weight of 1037.25 g/mol. Its IUPAC name is (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146476738
• Molecular Formula: C54H73FN12O8
• Molecular Weight: 1037.25 g/mol
• Exact Mass: 1036.57
• IUPAC Name: (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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](NCCOCCOCCC(=O)N(C)CCn2nc3c(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/C54H73FN12O8/c1-10-41(35-14-12-11-13-15-35)61-51(70)43-28-38(31-66(43)53(72)48(54(4,5)6)62-50(69)33(2)58-7)59-19-23-74-25-24-73-22-18-46(68)64(8)20-21-67-44(29-56)47-36-26-45(49(57)60-30-36)75-34(3)40-27-37(55)16-17-39(40)52(71)65(9)32-42(47)63-67/h11-17,26-27,30,33-34,38,41,43,48,58-59H,10,18-25,28,31-32H2,1-9H3,(H2,57,60)(H,61,70)(H,62,69)/t33-,34+,38-,41+,43-,48?/m0/s1
• InChIKey: STBINPFPRPEINN-ZWZGKLPTSA-N
• XLogP: 4.11
• TPSA: 251.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.25
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
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-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476738) is (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]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](NCCOCCOCCC(=O)N(C)CCn2nc3c(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-[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]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is STBINPFPRPEINN-ZWZGKLPTSA-N. The full InChI is InChI=1S/C54H73FN12O8/c1-10-41(35-14-12-11-13-15-35)61-51(70)43-28-38(31-66(43)53(72)48(54(4,5)6)62-50(69)33(2)58-7)59-19-23-74-25-24-73-22-18-46(68)64(8)20-21-67-44(29-56)47-36-26-45(49(57)60-30-36)75-34(3)40-27-37(55)16-17-39(40)52(71)65(9)32-42(47)63-67/h11-17,26-27,30,33-34,38,41,43,48,58-59H,10,18-25,28,31-32H2,1-9H3,(H2,57,60)(H,61,70)(H,62,69)/t33-,34+,38-,41+,43-,48?/m0/s1.

What are the key properties of (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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-[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]ethyl-methylamino]-3-oxopropoxy]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 1037.25 g/mol, XLogP of 4.11, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[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]ethyl-methylamino]-3-oxopropoxy]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 146476738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).