(2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C58H73F2N11O7S — CID 167696502

About (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167696502) has the molecular formula C58H73F2N11O7S and a molecular weight of 1106.35 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 167696502
• Molecular Formula: C58H73F2N11O7S
• Molecular Weight: 1106.35 g/mol
• Exact Mass: 1105.54
• IUPAC Name: (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: C=C(c1ccc(F)cc1)C1CSC([C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](C)NC)C2CCN(C(=O)CCOCCOCCC(=O)CCCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)CC2)=N1
• InChI: InChI=1S/C58H73F2N11O7S/c1-36(38-11-13-41(59)14-12-38)48-35-79-56(64-48)50-10-7-23-71(50)58(76)53(65-55(74)37(2)62-3)39-17-24-68(25-18-39)52(73)20-27-78-29-28-77-26-19-43(72)8-5-21-69-33-46-40-30-51(54(61)63-32-40)70-22-6-9-49(70)45-31-42(60)15-16-44(45)57(75)67(4)34-47(46)66-69/h11-16,30-33,37,39,48-50,53,62H,1,5-10,17-29,34-35H2,2-4H3,(H2,61,63)(H,65,74)/t37-,48?,49-,50-,53-/m1/s1
• InChIKey: ZXHOSOUZOLBKQZ-LQBXZYCRSA-N
• XLogP: 6.44
• TPSA: 209.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.35
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
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 (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167696502) is (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is C=C(c1ccc(F)cc1)C1CSC([C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](C)NC)C2CCN(C(=O)CCOCCOCCC(=O)CCCn3cc4c(n3)CN(C)C(=O)c3ccc(F)cc3[C@H]3CCCN3c3cc-4cnc3N)CC2)=N1.

What is the InChIKey of (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is ZXHOSOUZOLBKQZ-LQBXZYCRSA-N. The full InChI is InChI=1S/C58H73F2N11O7S/c1-36(38-11-13-41(59)14-12-38)48-35-79-56(64-48)50-10-7-23-71(50)58(76)53(65-55(74)37(2)62-3)39-17-24-68(25-18-39)52(73)20-27-78-29-28-77-26-19-43(72)8-5-21-69-33-46-40-30-51(54(61)63-32-40)70-22-6-9-49(70)45-31-42(60)15-16-44(45)57(75)67(4)34-47(46)66-69/h11-16,30-33,37,39,48-50,53,62H,1,5-10,17-29,34-35H2,2-4H3,(H2,61,63)(H,65,74)/t37-,48?,49-,50-,53-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1106.35 g/mol, XLogP of 6.44, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1-[1-[3-[2-[6-[(6R)-24-amino-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]-3-oxohexoxy]ethoxy]propanoyl]piperidin-4-yl]-2-[(2R)-2-[4-[1-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167696502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).