N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide

C58H73F2N13O5S — CID 167263985

About N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide

N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (PubChem CID 167263985) has the molecular formula C58H73F2N13O5S and a molecular weight of 1102.37 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
• PubChem CID: 167263985
• Molecular Formula: C58H73F2N13O5S
• Molecular Weight: 1102.37 g/mol
• Exact Mass: 1101.55
• IUPAC Name: N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C58H73F2N13O5S/c1-36(63-2)55(76)67-52(58(78)72-26-11-13-47(72)56-66-45(35-79-56)53(75)38-15-17-40(59)18-16-38)37-21-27-70(28-22-37)24-9-7-5-4-6-8-14-50(74)64-23-29-73-49(32-61)51-39-30-48(54(62)65-33-39)71-25-10-12-46(71)43-31-41(60)19-20-42(43)57(77)69(3)34-44(51)68-73/h15-20,30-31,33,36-37,45-47,52,63H,4-14,21-29,34-35H2,1-3H3,(H2,62,65)(H,64,74)(H,67,76)/t36-,45?,46-,47-,52-/m1/s1
• InChIKey: SHIBTWDSCZXOAC-QQWXJALSSA-N
• XLogP: 6.64
• TPSA: 227.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.37
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The IUPAC name of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide (CID 167263985) is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The canonical SMILES for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(F)cc2)CS1)C1CCN(CCCCCCCCC(=O)NCCn2nc3c(c2C#N)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1.

What is the InChIKey of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

The InChIKey is SHIBTWDSCZXOAC-QQWXJALSSA-N. The full InChI is InChI=1S/C58H73F2N13O5S/c1-36(63-2)55(76)67-52(58(78)72-26-11-13-47(72)56-66-45(35-79-56)53(75)38-15-17-40(59)18-16-38)37-21-27-70(28-22-37)24-9-7-5-4-6-8-14-50(74)64-23-29-73-49(32-61)51-39-30-48(54(62)65-33-39)71-25-10-12-46(71)43-31-41(60)19-20-42(43)57(77)69(3)34-44(51)68-73/h15-20,30-31,33,36-37,45-47,52,63H,4-14,21-29,34-35H2,1-3H3,(H2,62,65)(H,64,74)(H,67,76)/t36-,45?,46-,47-,52-/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide?

N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide has a molecular weight of 1102.37 g/mol, XLogP of 6.64, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-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]ethyl]-9-[4-[(1R)-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2R)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidin-1-yl]nonanamide is sourced from PubChem (CID 167263985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).