cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate

C53H60N14O6S2 — CID 176683339

About cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate

cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 176683339) has the molecular formula C53H60N14O6S2 and a molecular weight of 1053.29 g/mol. Its IUPAC name is cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
• PubChem CID: 176683339
• Molecular Formula: C53H60N14O6S2
• Molecular Weight: 1053.29 g/mol
• Exact Mass: 1052.43
• IUPAC Name: cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
• SMILES: Cc1ncc(-c2ccc3nc(NC(=O)CN4CCN(c5ncc(-c6cn(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)C)nn6)cn5)CC4)sc3c2)cc1NC(=O)OC1CCCCC1
• InChI: InChI=1S/C53H60N14O6S2/c1-31(2)47(50(71)66-27-39(68)22-44(66)49(70)55-23-34-10-12-35(13-11-34)48-33(4)58-30-74-48)67-28-43(62-63-67)38-25-56-51(57-26-38)65-18-16-64(17-19-65)29-46(69)61-52-59-41-15-14-36(21-45(41)75-52)37-20-42(32(3)54-24-37)60-53(72)73-40-8-6-5-7-9-40/h10-15,20-21,24-26,28,30-31,39-40,44,47,68H,5-9,16-19,22-23,27,29H2,1-4H3,(H,55,70)(H,60,72)(H,59,61,69)/t39-,44+,47?/m1/s1
• InChIKey: QNIHABXVJBSZPA-AGEKGQAKSA-N
• XLogP: 7.26
• TPSA: 238.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.29
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The IUPAC name of cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (CID 176683339) is cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

What is the SMILES notation for cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The canonical SMILES for cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is Cc1ncc(-c2ccc3nc(NC(=O)CN4CCN(c5ncc(-c6cn(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)C)nn6)cn5)CC4)sc3c2)cc1NC(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The InChIKey is QNIHABXVJBSZPA-AGEKGQAKSA-N. The full InChI is InChI=1S/C53H60N14O6S2/c1-31(2)47(50(71)66-27-39(68)22-44(66)49(70)55-23-34-10-12-35(13-11-34)48-33(4)58-30-74-48)67-28-43(62-63-67)38-25-56-51(57-26-38)65-18-16-64(17-19-65)29-46(69)61-52-59-41-15-14-36(21-45(41)75-52)37-20-42(32(3)54-24-37)60-53(72)73-40-8-6-5-7-9-40/h10-15,20-21,24-26,28,30-31,39-40,44,47,68H,5-9,16-19,22-23,27,29H2,1-4H3,(H,55,70)(H,60,72)(H,59,61,69)/t39-,44+,47?/m1/s1.

What are the key properties of cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 1053.29 g/mol, XLogP of 7.26, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[5-[2-[[2-[4-[5-[1-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 176683339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).