(2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

C56H78FN13O10 — CID 167263893

About (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167263893) has the molecular formula C56H78FN13O10 and a molecular weight of 1112.32 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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167263893
• Molecular Formula: C56H78FN13O10
• Molecular Weight: 1112.32 g/mol
• Exact Mass: 1111.60
• 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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCOCCOCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C56H78FN13O10/c1-9-42(37-13-11-10-12-14-37)65-52(73)44-30-39(34-69(44)55(75)49(56(4,5)6)67-51(72)35(2)60-7)61-19-22-77-24-26-79-28-27-78-25-23-76-21-17-47(71)62-18-20-70-45(31-58)48-43-32-63-50(59)53(66-43)80-36(3)41-29-38(57)15-16-40(41)54(74)68(8)46(48)33-64-70/h10-16,29,32-33,35-36,39,42,44,46,49,60-61H,9,17-28,30,34H2,1-8H3,(H2,59,63)(H,62,71)(H,65,73)(H,67,72)/t35-,36+,39-,42+,44-,46?,49+/m0/s1
• InChIKey: RMDMYWURKIXDEX-AUBKTCSTSA-N
• XLogP: 2.87
• TPSA: 289.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.32
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167263893) is (2S,4S)-4-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[3-[2-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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](NCCOCCOCCOCCOCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CN1C(=O)[C@@H](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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is RMDMYWURKIXDEX-AUBKTCSTSA-N. The full InChI is InChI=1S/C56H78FN13O10/c1-9-42(37-13-11-10-12-14-37)65-52(73)44-30-39(34-69(44)55(75)49(56(4,5)6)67-51(72)35(2)60-7)61-19-22-77-24-26-79-28-27-78-25-23-76-21-17-47(71)62-18-20-70-45(31-58)48-43-32-63-50(59)53(66-43)80-36(3)41-29-38(57)15-16-40(41)54(74)68(8)46(48)33-64-70/h10-16,29,32-33,35-36,39,42,44,46,49,60-61H,9,17-28,30,34H2,1-8H3,(H2,59,63)(H,62,71)(H,65,73)(H,67,72)/t35-,36+,39-,42+,44-,46?,49+/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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1112.32 g/mol, XLogP of 2.87, 27 rotatable bonds, 6 hydrogen bond donors, and 18 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-4,5,8,20,22-pentazatetracyclo[16.3.1.02,7.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-4-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167263893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).