(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]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C55H71FN12O6 — CID 146476756

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]-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]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 146476756) has the molecular formula C55H71FN12O6 and a molecular weight of 1015.25 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]-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]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 146476756
• Molecular Formula: C55H71FN12O6
• Molecular Weight: 1015.25 g/mol
• Exact Mass: 1014.56
• 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]-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(N)=O)C(C)(C)C
• InChI: InChI=1S/C55H71FN12O6/c1-33(60-5)52(71)63-49(55(2,3)4)54(73)67-31-36-25-39(19-15-34(36)26-45(67)51(59)70)74-24-11-9-7-6-8-10-14-47(69)61-21-23-68-46(29-57)48-35-27-44(50(58)62-30-35)65-22-12-13-43(65)41-28-37(56)16-20-40(41)53(72)66(38-17-18-38)32-42(48)64-68/h15-16,19-20,25,27-28,30,33,38,43,45,49,60H,6-14,17-18,21-24,26,31-32H2,1-5H3,(H2,58,62)(H2,59,70)(H,61,69)(H,63,71)/t33-,43+,45-,49+/m0/s1
• InChIKey: RYNSWLUQQOZGKR-YLWIDKPUSA-N
• XLogP: 5.80
• TPSA: 246.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.25
LogP ≤ 5	5.80
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]-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]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 146476756) 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]-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]-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]-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(N)=O)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]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is RYNSWLUQQOZGKR-YLWIDKPUSA-N. The full InChI is InChI=1S/C55H71FN12O6/c1-33(60-5)52(71)63-49(55(2,3)4)54(73)67-31-36-25-39(19-15-34(36)26-45(67)51(59)70)74-24-11-9-7-6-8-10-14-47(69)61-21-23-68-46(29-57)48-35-27-44(50(58)62-30-35)65-22-12-13-43(65)41-28-37(56)16-20-40(41)53(72)66(38-17-18-38)32-42(48)64-68/h15-16,19-20,25,27-28,30,33,38,43,45,49,60H,6-14,17-18,21-24,26,31-32H2,1-5H3,(H2,58,62)(H2,59,70)(H,61,69)(H,63,71)/t33-,43+,45-,49+/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]-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]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1015.25 g/mol, XLogP of 5.80, 19 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]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 146476756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).