N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide

C55H69F2N13O6S — CID 167263894

About N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide

N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (PubChem CID 167263894) has the molecular formula C55H69F2N13O6S and a molecular weight of 1078.30 g/mol. Its IUPAC name is N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

Molecular Properties

• Compound Name: N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
• PubChem CID: 167263894
• Molecular Formula: C55H69F2N13O6S
• Molecular Weight: 1078.30 g/mol
• Exact Mass: 1077.52
• IUPAC Name: N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CC1
• InChI: InChI=1S/C55H69F2N13O6S/c1-33(60-3)51(73)66-48(55(75)69-24-11-12-43(69)53-65-42(32-77-53)49(72)36-14-16-37(56)17-15-36)35-20-25-68(26-21-35)23-10-8-6-5-7-9-13-46(71)61-22-27-70-44(29-58)47-41-30-62-50(59)52(64-41)76-34(2)40-28-38(57)18-19-39(40)54(74)67(4)45(47)31-63-70/h14-19,28,30-31,33-35,42-43,45,48,60H,5-13,20-27,32H2,1-4H3,(H2,59,62)(H,61,71)(H,66,73)/t33-,34+,42?,43-,45?,48-/m0/s1
• InChIKey: PETRSEADFHAWKW-JQYUCIBMSA-N
• XLogP: 5.51
• TPSA: 243.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.30
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The IUPAC name of N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (CID 167263894) is N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

What is the SMILES notation for N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The canonical SMILES for N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCN2N=CC3C(=C2C#N)c2cnc(N)c(n2)O[C@H](C)c2cc(F)ccc2C(=O)N3C)CC1.

What is the InChIKey of N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The InChIKey is PETRSEADFHAWKW-JQYUCIBMSA-N. The full InChI is InChI=1S/C55H69F2N13O6S/c1-33(60-3)51(73)66-48(55(75)69-24-11-12-43(69)53-65-42(32-77-53)49(72)36-14-16-37(56)17-15-36)35-20-25-68(26-21-35)23-10-8-6-5-7-9-13-46(71)61-22-27-70-44(29-58)47-41-30-62-50(59)52(64-41)76-34(2)40-28-38(57)18-19-39(40)54(74)67(4)45(47)31-63-70/h14-19,28,30-31,33-35,42-43,45,48,60H,5-13,20-27,32H2,1-4H3,(H2,59,62)(H,61,71)(H,66,73)/t33-,34+,42?,43-,45?,48-/m0/s1.

What are the key properties of N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide has a molecular weight of 1078.30 g/mol, XLogP of 5.51, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]ethyl]-9-[4-[(1S)-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide is sourced from PubChem (CID 167263894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).