(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C57H70FN13O6S — CID 167380409

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 167380409) has the molecular formula C57H70FN13O6S and a molecular weight of 1084.34 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 167380409
• Molecular Formula: C57H70FN13O6S
• Molecular Weight: 1084.34 g/mol
• Exact Mass: 1083.53
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-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]1c1nc(C(=O)c2cccc(OCCCCCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C57H70FN13O6S/c1-36(59-2)54(74)67-50(38-12-6-5-7-13-38)57(76)70-22-11-16-47(70)55-66-46(35-78-55)51(73)39-14-10-15-42(28-39)77-27-9-4-3-8-21-60-49(72)34-68-23-25-69(26-24-68)56(75)40-19-20-44(43(58)29-40)64-52-53-61-32-48(41-30-62-63-31-41)71(53)33-45(65-52)37-17-18-37/h10,14-15,19-20,28-33,35-38,47,50,59H,3-9,11-13,16-18,21-27,34H2,1-2H3,(H,60,72)(H,62,63)(H,64,65)(H,67,74)/t36-,47-,50-/m0/s1
• InChIKey: VIJDEPROIUDUPL-NLVRJSMNSA-N
• XLogP: 7.42
• TPSA: 224.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.34
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	5
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 (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 167380409) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-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]1c1nc(C(=O)c2cccc(OCCCCCCNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)c2)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is VIJDEPROIUDUPL-NLVRJSMNSA-N. The full InChI is InChI=1S/C57H70FN13O6S/c1-36(59-2)54(74)67-50(38-12-6-5-7-13-38)57(76)70-22-11-16-47(70)55-66-46(35-78-55)51(73)39-14-10-15-42(28-39)77-27-9-4-3-8-21-60-49(72)34-68-23-25-69(26-24-68)56(75)40-19-20-44(43(58)29-40)64-52-53-61-32-48(41-30-62-63-31-41)71(53)33-45(65-52)37-17-18-37/h10,14-15,19-20,28-33,35-38,47,50,59H,3-9,11-13,16-18,21-27,34H2,1-2H3,(H,60,72)(H,62,63)(H,64,65)(H,67,74)/t36-,47-,50-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1084.34 g/mol, XLogP of 7.42, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[6-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]hexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167380409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).