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

C56H63N13O8S2 — CID 176683307

About cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 176683307) has the molecular formula C56H63N13O8S2 and a molecular weight of 1110.34 g/mol. Its IUPAC name is cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
• PubChem CID: 176683307
• Molecular Formula: C56H63N13O8S2
• Molecular Weight: 1110.34 g/mol
• Exact Mass: 1109.44
• IUPAC Name: cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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(-c6cc(C(=O)N[C@H](C(=O)N7C[C@H](O)CC7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)on6)cn5)CC4)sc3c2)cc1NC(=O)OC1CCCCC1
• InChI: InChI=1S/C56H63N13O8S2/c1-32-42(63-55(75)76-40-9-7-6-8-10-40)21-37(26-57-32)36-15-16-41-46(22-36)79-54(62-41)64-47(71)30-67-17-19-68(20-18-67)53-59-27-38(28-60-53)43-24-45(77-66-43)51(73)65-49(56(3,4)5)52(74)69-29-39(70)23-44(69)50(72)58-25-34-11-13-35(14-12-34)48-33(2)61-31-78-48/h11-16,21-22,24,26-28,31,39-40,44,49,70H,6-10,17-20,23,25,29-30H2,1-5H3,(H,58,72)(H,63,75)(H,65,73)(H,62,64,71)/t39-,44?,49-/m1/s1
• InChIKey: JNGDJLQTFYPJIK-HRMICCBMSA-N
• XLogP: 7.61
• TPSA: 263.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.34
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (CID 176683307) is cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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(-c6cc(C(=O)N[C@H](C(=O)N7C[C@H](O)CC7C(=O)NCc7ccc(-c8scnc8C)cc7)C(C)(C)C)on6)cn5)CC4)sc3c2)cc1NC(=O)OC1CCCCC1.

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

The InChIKey is JNGDJLQTFYPJIK-HRMICCBMSA-N. The full InChI is InChI=1S/C56H63N13O8S2/c1-32-42(63-55(75)76-40-9-7-6-8-10-40)21-37(26-57-32)36-15-16-41-46(22-36)79-54(62-41)64-47(71)30-67-17-19-68(20-18-67)53-59-27-38(28-60-53)43-24-45(77-66-43)51(73)65-49(56(3,4)5)52(74)69-29-39(70)23-44(69)50(72)58-25-34-11-13-35(14-12-34)48-33(2)61-31-78-48/h11-16,21-22,24,26-28,31,39-40,44,49,70H,6-10,17-20,23,25,29-30H2,1-5H3,(H,58,72)(H,63,75)(H,65,73)(H,62,64,71)/t39-,44?,49-/m1/s1.

What are the key properties of cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-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-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 1110.34 g/mol, XLogP of 7.61, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[5-[2-[[2-[4-[5-[5-[[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1,2-oxazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 176683307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).