(2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C56H70F2N14O7S — CID 167263929

About (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167263929) has the molecular formula C56H70F2N14O7S and a molecular weight of 1121.33 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 167263929
• Molecular Formula: C56H70F2N14O7S
• Molecular Weight: 1121.33 g/mol
• Exact Mass: 1120.52
• IUPAC Name: (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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(F)cc2)CS1)C1CCN(CCOCCOCCC(=O)N(C)CCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1
• InChI: InChI=1S/C56H70F2N14O7S/c1-34(61-2)53(75)65-49(56(77)71-19-6-8-45(71)54-64-43(33-80-54)50(74)36-9-11-37(57)12-10-36)35-15-20-69(21-16-35)24-26-79-28-27-78-25-17-47(73)67(3)22-23-72-46(30-59)48-41-31-62-51(60)52(63-41)70-18-5-7-44(70)40-29-38(58)13-14-39(40)55(76)68(4)32-42(48)66-72/h9-14,29,31,34-35,43-45,49,61H,5-8,15-28,32-33H2,1-4H3,(H2,60,62)(H,65,75)/t34-,43?,44-,45-,49-/m1/s1
• InChIKey: MQTKXJQYQDTDDE-PJOBWBRHSA-N
• XLogP: 4.07
• TPSA: 249.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.33
LogP ≤ 5	4.07
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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167263929) is (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-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(F)cc2)CS1)C1CCN(CCOCCOCCC(=O)N(C)CCn2nc3c(c2C#N)-c2cnc(N)c(n2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CC1.

What is the InChIKey of (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is MQTKXJQYQDTDDE-PJOBWBRHSA-N. The full InChI is InChI=1S/C56H70F2N14O7S/c1-34(61-2)53(75)65-49(56(77)71-19-6-8-45(71)54-64-43(33-80-54)50(74)36-9-11-37(57)12-10-36)35-15-20-69(21-16-35)24-26-79-28-27-78-25-17-47(73)67(3)22-23-72-46(30-59)48-41-31-62-51(60)52(63-41)70-18-5-7-44(70)40-29-38(58)13-14-39(40)55(76)68(4)32-42(48)66-72/h9-14,29,31,34-35,43-45,49,61H,5-8,15-28,32-33H2,1-4H3,(H2,60,62)(H,65,75)/t34-,43?,44-,45-,49-/m1/s1.

What are the key properties of (2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2R)-N-[(1R)-1-[1-[2-[2-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1121.33 g/mol, XLogP of 4.07, 20 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-[3-[2-[(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),8,10,16,19,21,23-octaen-18-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethyl]piperidin-4-yl]-2-[(2R)-2-[4-(4-fluorobenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167263929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).