(3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C58H75FN12O9 — CID 167264518

About (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167264518) has the molecular formula C58H75FN12O9 and a molecular weight of 1103.31 g/mol. Its IUPAC name is (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167264518
• Molecular Formula: C58H75FN12O9
• Molecular Weight: 1103.31 g/mol
• Exact Mass: 1102.58
• IUPAC Name: (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C/C=C\C(F)=C/C1C(=O)N(C)Cc2c(c(C#N)nn2CCNC(=O)CCOCCOCCOc2ccc3c(c2)CN(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)[C@@H](C(=O)N[C@H]2CCCc4ccccc42)C3)-c2cnc(N)c(n2)O[C@@H]1C
• InChI: InChI=1S/C58H75FN12O9/c1-9-13-40(59)30-43-36(3)80-55-52(61)64-32-46(66-55)50-45(31-60)68-71(48(50)34-69(8)56(43)75)22-21-63-49(72)20-23-77-24-25-78-26-27-79-41-19-18-38-29-47(54(74)65-44-17-12-15-37-14-10-11-16-42(37)44)70(33-39(38)28-41)57(76)51(58(4,5)6)67-53(73)35(2)62-7/h9-11,13-14,16,18-19,28,30,32,35-36,43-44,47,51,62H,12,15,17,20-27,29,33-34H2,1-8H3,(H2,61,64)(H,63,72)(H,65,74)(H,67,73)/b13-9-,40-30+/t35-,36-,43?,44+,47-,51+/m1/s1
• InChIKey: RRLNIFSQZFANDF-TYDYOMJVSA-N
• XLogP: 4.78
• TPSA: 270.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.31
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167264518) is (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C/C=C\C(F)=C/C1C(=O)N(C)Cc2c(c(C#N)nn2CCNC(=O)CCOCCOCCOc2ccc3c(c2)CN(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)[C@@H](C(=O)N[C@H]2CCCc4ccccc42)C3)-c2cnc(N)c(n2)O[C@@H]1C.

What is the InChIKey of (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is RRLNIFSQZFANDF-TYDYOMJVSA-N. The full InChI is InChI=1S/C58H75FN12O9/c1-9-13-40(59)30-43-36(3)80-55-52(61)64-32-46(66-55)50-45(31-60)68-71(48(50)34-69(8)56(43)75)22-21-63-49(72)20-23-77-24-25-78-26-27-79-41-19-18-38-29-47(54(74)65-44-17-12-15-37-14-10-11-16-42(37)44)70(33-39(38)28-41)57(76)51(58(4,5)6)67-53(73)35(2)62-7/h9-11,13-14,16,18-19,28,30,32,35-36,43-44,47,51,62H,12,15,17,20-27,29,33-34H2,1-8H3,(H2,61,64)(H,63,72)(H,65,74)(H,67,73)/b13-9-,40-30+/t35-,36-,43?,44+,47-,51+/m1/s1.

What are the key properties of (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1103.31 g/mol, XLogP of 4.78, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-[2-[3-[2-[(11R)-14-amino-3-cyano-10-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-8,11-dimethyl-9-oxo-12-oxa-4,5,8,15,17-pentazatricyclo[11.3.1.02,6]heptadeca-1(16),2(6),3,13(17),14-pentaen-5-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167264518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).