(2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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

C59H78F2N12O11S — CID 167264522

About (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 167264522) has the molecular formula C59H78F2N12O11S and a molecular weight of 1201.41 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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: 167264522
• Molecular Formula: C59H78F2N12O11S
• Molecular Weight: 1201.41 g/mol
• Exact Mass: 1200.56
• IUPAC Name: (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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: C/C=C\C(F)=C/C1C(=O)N(C)Cc2c(c(C#N)nn2CCNC(=O)CCOCCOCCOCCOCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)-c2cnc(N)c(c2)O[C@@H]1C
• InChI: InChI=1S/C59H78F2N12O11S/c1-6-8-43(61)32-44-38(3)84-49-31-41(34-66-55(49)63)52-45(33-62)69-73(48(52)35-70(5)58(44)78)22-18-65-50(74)16-23-80-25-27-82-29-30-83-28-26-81-24-17-51(75)71-20-14-39(15-21-71)53(68-56(77)37(2)64-4)59(79)72-19-7-9-47(72)57-67-46(36-85-57)54(76)40-10-12-42(60)13-11-40/h6,8,10-13,31-32,34,37-39,44,46-47,53,64H,7,9,14-30,35-36H2,1-5H3,(H2,63,66)(H,65,74)(H,68,77)/b8-6-,43-32+/t37-,38+,44?,46?,47-,53-/m0/s1
• InChIKey: OSSKGPIIHBIPJU-YZGWCBRJSA-N
• XLogP: 4.00
• TPSA: 287.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.41
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 167264522) is (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 C/C=C\C(F)=C/C1C(=O)N(C)Cc2c(c(C#N)nn2CCNC(=O)CCOCCOCCOCCOCCC(=O)N2CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C3=NC(C(=O)c4ccc(F)cc4)CS3)CC2)-c2cnc(N)c(c2)O[C@@H]1C.

What is the InChIKey of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 OSSKGPIIHBIPJU-YZGWCBRJSA-N. The full InChI is InChI=1S/C59H78F2N12O11S/c1-6-8-43(61)32-44-38(3)84-49-31-41(34-66-55(49)63)52-45(33-62)69-73(48(52)35-70(5)58(44)78)22-18-65-50(74)16-23-80-25-27-82-29-30-83-28-26-81-24-17-51(75)71-20-14-39(15-21-71)53(68-56(77)37(2)64-4)59(79)72-19-7-9-47(72)57-67-46(36-85-57)54(76)40-10-12-42(60)13-11-40/h6,8,10-13,31-32,34,37-39,44,46-47,53,64H,7,9,14-30,35-36H2,1-5H3,(H2,63,66)(H,65,74)(H,68,77)/b8-6-,43-32+/t37-,38+,44?,46?,47-,53-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 1201.41 g/mol, XLogP of 4.00, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[1-[3-[2-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15-tetrazatricyclo[11.3.1.02,6]heptadeca-1(17),2(6),3,13,15-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]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 167264522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).