tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

C62H91N7O8Si — CID 159507579

About tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 159507579) has the molecular formula C62H91N7O8Si and a molecular weight of 1090.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 159507579
• Molecular Formula: C62H91N7O8Si
• Molecular Weight: 1090.54 g/mol
• Exact Mass: 1089.67
• IUPAC Name: tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C62H91N7O8Si/c1-18-67-51-26-25-43-34-47(51)48(55(67)46-22-19-27-63-53(46)37(2)3)35-62(15,16)36-75-59(73)49-23-20-29-69(65-49)57(71)50(32-42-30-44(43)33-45(31-42)77-78(39(6)7,40(8)9)41(10)11)64-56(70)54(38(4)5)66(17)58(72)52-24-21-28-68(52)60(74)76-61(12,13)14/h19,22,25-27,30-31,33-34,37-41,49-50,52,54,65H,18,20-21,23-24,28-29,32,35-36H2,1-17H3,(H,64,70)/t49-,50-,52+,54-/m0/s1
• InChIKey: UHRVKGVNEPUAGO-JIAZIOSXSA-N
• XLogP: 11.60
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.54
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 159507579) is tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(cc(O[Si](C(C)C)(C(C)C)C(C)C)c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is UHRVKGVNEPUAGO-JIAZIOSXSA-N. The full InChI is InChI=1S/C62H91N7O8Si/c1-18-67-51-26-25-43-34-47(51)48(55(67)46-22-19-27-63-53(46)37(2)3)35-62(15,16)36-75-59(73)49-23-20-29-69(65-49)57(71)50(32-42-30-44(43)33-45(31-42)77-78(39(6)7,40(8)9)41(10)11)64-56(70)54(38(4)5)66(17)58(72)52-24-21-28-68(52)60(74)76-61(12,13)14/h19,22,25-27,30-31,33-34,37-41,49-50,52,54,65H,18,20-21,23-24,28-29,32,35-36H2,1-17H3,(H,64,70)/t49-,50-,52+,54-/m0/s1.

What are the key properties of tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1090.54 g/mol, XLogP of 11.60, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-4-tri(propan-2-yl)silyloxy-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159507579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).