(2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C57H72FN13O7S — CID 167655222

About (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167655222) has the molecular formula C57H72FN13O7S and a molecular weight of 1102.35 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-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-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 167655222
• Molecular Formula: C57H72FN13O7S
• Molecular Weight: 1102.35 g/mol
• Exact Mass: 1101.54
• IUPAC Name: (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(C)cc2)CS1)C1CCN(CCOCCOCCC(=O)CCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CC1
• InChI: InChI=1S/C57H72FN13O7S/c1-35-11-13-38(14-12-35)51(73)45-34-79-55(64-45)47-10-7-21-70(47)57(76)50(65-54(74)36(2)61-3)37-17-23-68(24-18-37)25-27-78-29-28-77-26-19-40(72)8-5-22-71-48-33-67(4)56(75)41-16-15-39(58)30-42(41)46-9-6-20-69(46)53-52(60)62-32-44(63-53)49(48)43(31-59)66-71/h11-16,30,32,36-37,45-47,50,61H,5-10,17-29,33-34H2,1-4H3,(H2,60,62)(H,65,74)/t36-,45?,46-,47-,50-/m1/s1
• InChIKey: JJFIOSCWNPWUEB-CSADNUAMSA-N
• XLogP: 5.13
• TPSA: 246.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.35
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-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-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167655222) is (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-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-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-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-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C1=NC(C(=O)c2ccc(C)cc2)CS1)C1CCN(CCOCCOCCC(=O)CCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CC1.

What is the InChIKey of (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JJFIOSCWNPWUEB-CSADNUAMSA-N. The full InChI is InChI=1S/C57H72FN13O7S/c1-35-11-13-38(14-12-35)51(73)45-34-79-55(64-45)47-10-7-21-70(47)57(76)50(65-54(74)36(2)61-3)37-17-23-68(24-18-37)25-27-78-29-28-77-26-19-40(72)8-5-22-71-48-33-67(4)56(75)41-16-15-39(58)30-42(41)46-9-6-20-69(46)53-52(60)62-32-44(63-53)49(48)43(31-59)66-71/h11-16,30,32,36-37,45-47,50,61H,5-10,17-29,33-34H2,1-4H3,(H2,60,62)(H,65,74)/t36-,45?,46-,47-,50-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1102.35 g/mol, XLogP of 5.13, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1R)-1-[1-[2-[2-[6-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-3-oxohexoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-methylbenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167655222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).