(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C65H81FN12O6 — CID 167264258

About (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167264258) has the molecular formula C65H81FN12O6 and a molecular weight of 1145.44 g/mol. Its IUPAC name is (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167264258
• Molecular Formula: C65H81FN12O6
• Molecular Weight: 1145.44 g/mol
• Exact Mass: 1144.64
• IUPAC Name: (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)NCCn3nc4c(c3C#N)-c3cnc(N)c(c3)N3CCC[C@@H]3c3cc(F)ccc3C(=O)N(C3CC3)C4)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C65H81FN12O6/c1-40(69-5)61(80)73-59(65(2,3)4)64(83)77-38-44-32-47(26-22-42(44)33-55(77)62(81)72-51-19-14-17-41-16-11-12-18-48(41)51)84-31-13-9-7-6-8-10-21-57(79)70-28-30-78-56(36-67)58-43-34-54(60(68)71-37-43)75-29-15-20-53(75)50-35-45(66)23-27-49(50)63(82)76(46-24-25-46)39-52(58)74-78/h11-12,16,18,22-23,26-27,32,34-35,37,40,46,51,53,55,59,69H,6-10,13-15,17,19-21,24-25,28-31,33,38-39H2,1-5H3,(H2,68,71)(H,70,79)(H,72,81)(H,73,80)/t40-,51+,53+,55-,59+/m0/s1
• InChIKey: QWBKPPILMDFAKN-WUXMBCIZSA-N
• XLogP: 8.51
• TPSA: 232.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.44
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167264258) is (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCC(=O)NCCn3nc4c(c3C#N)-c3cnc(N)c(c3)N3CCC[C@@H]3c3cc(F)ccc3C(=O)N(C3CC3)C4)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QWBKPPILMDFAKN-WUXMBCIZSA-N. The full InChI is InChI=1S/C65H81FN12O6/c1-40(69-5)61(80)73-59(65(2,3)4)64(83)77-38-44-32-47(26-22-42(44)33-55(77)62(81)72-51-19-14-17-41-16-11-12-18-48(41)51)84-31-13-9-7-6-8-10-21-57(79)70-28-30-78-56(36-67)58-43-34-54(60(68)71-37-43)75-29-15-20-53(75)50-35-45(66)23-27-49(50)63(82)76(46-24-25-46)39-52(58)74-78/h11-12,16,18,22-23,26-27,32,34-35,37,40,46,51,53,55,59,69H,6-10,13-15,17,19-21,24-25,28-31,33,38-39H2,1-5H3,(H2,68,71)(H,70,79)(H,72,81)(H,73,80)/t40-,51+,53+,55-,59+/m0/s1.

What are the key properties of (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1145.44 g/mol, XLogP of 8.51, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[9-[2-[(6R)-24-amino-19-cyano-14-cyclopropyl-9-fluoro-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167264258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).