(2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C55H66F2N12O9S — CID 146477063

About (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 146477063) has the molecular formula C55H66F2N12O9S and a molecular weight of 1109.27 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 146477063
• Molecular Formula: C55H66F2N12O9S
• Molecular Weight: 1109.27 g/mol
• Exact Mass: 1108.48
• IUPAC Name: (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCOCCOCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2cc-3cnc2N)CC1
• InChI: InChI=1S/C55H66F2N12O9S/c1-32(60-3)52(73)64-49(55(75)68-18-5-6-43(68)53-63-42(31-79-53)50(72)35-7-9-37(56)10-8-35)34-13-19-67(20-14-34)47(71)16-23-77-25-24-76-22-15-46(70)61-17-21-69-44-30-66(4)54(74)39-12-11-38(57)27-40(39)33(2)78-45-26-36(29-62-51(45)59)48(44)41(28-58)65-69/h7-12,26-27,29,32-34,42-43,49,60H,5-6,13-25,30-31H2,1-4H3,(H2,59,62)(H,61,70)(H,64,73)/t32-,33+,42?,43-,49-/m0/s1
• InChIKey: SFFRQDAIQGEZKT-HCCAXPAKSA-N
• XLogP: 4.05
• TPSA: 268.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.27
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 146477063) is (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(C(=O)CCOCCOCCC(=O)NCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@@H](C)Oc2cc-3cnc2N)CC1.

What is the InChIKey of (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is SFFRQDAIQGEZKT-HCCAXPAKSA-N. The full InChI is InChI=1S/C55H66F2N12O9S/c1-32(60-3)52(73)64-49(55(75)68-18-5-6-43(68)53-63-42(31-79-53)50(72)35-7-9-37(56)10-8-35)34-13-19-67(20-14-34)47(71)16-23-77-25-24-76-22-15-46(70)61-17-21-69-44-30-66(4)54(74)39-12-11-38(57)27-40(39)33(2)78-45-26-36(29-62-51(45)59)48(44)41(28-58)65-69/h7-12,26-27,29,32-34,42-43,49,60H,5-6,13-25,30-31H2,1-4H3,(H2,59,62)(H,61,70)(H,64,73)/t32-,33+,42?,43-,49-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1109.27 g/mol, XLogP of 4.05, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[1-[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(6),3,10(15),11,13,18,20-octaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 146477063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).