tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate

C51H71IN6O11S — CID 146208378

About tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate (PubChem CID 146208378) has the molecular formula C51H71IN6O11S and a molecular weight of 1103.13 g/mol. Its IUPAC name is tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 146208378
• Molecular Formula: C51H71IN6O11S
• Molecular Weight: 1103.13 g/mol
• Exact Mass: 1102.39
• IUPAC Name: tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate
• SMILES: C=CC(C)C(I)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C51H71IN6O11S/c1-7-31(2)51(52,46(61)56-70(64,65)50(6)24-25-50)55-43(59)39-29-35-30-58(39)45(60)41(32-16-10-8-11-17-32)54-47(62)68-40-28-33(40)18-12-9-13-20-37-42(36-19-14-15-21-38(36)53-44(37)67-35)66-34-22-26-57(27-23-34)48(63)69-49(3,4)5/h7,14-15,19,21,31-35,39-41H,1,8-13,16-18,20,22-30H2,2-6H3,(H,54,62)(H,55,59)(H,56,61)/t31?,33-,35-,39+,40-,41+,51?/m1/s1
• InChIKey: CAKSFMKYRAUSSL-VKXAGUOUSA-N
• XLogP: 7.61
• TPSA: 211.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.13
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate (CID 146208378) is tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate is C=CC(C)C(I)(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate?

The InChIKey is CAKSFMKYRAUSSL-VKXAGUOUSA-N. The full InChI is InChI=1S/C51H71IN6O11S/c1-7-31(2)51(52,46(61)56-70(64,65)50(6)24-25-50)55-43(59)39-29-35-30-58(39)45(60)41(32-16-10-8-11-17-32)54-47(62)68-40-28-33(40)18-12-9-13-20-37-42(36-19-14-15-21-38(36)53-44(37)67-35)66-34-22-26-57(27-23-34)48(63)69-49(3,4)5/h7,14-15,19,21,31-35,39-41H,1,8-13,16-18,20,22-30H2,2-6H3,(H,54,62)(H,55,59)(H,56,61)/t31?,33-,35-,39+,40-,41+,51?/m1/s1.

What are the key properties of tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate?

tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate has a molecular weight of 1103.13 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-27-[[2-iodo-3-methyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]carbamoyl]-22,25-dioxo-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaen-11-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 146208378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).