tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate

C59H87N7O8Si — CID 174092276

About tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate (PubChem CID 174092276) has the molecular formula C59H87N7O8Si and a molecular weight of 1050.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate
• PubChem CID: 174092276
• Molecular Formula: C59H87N7O8Si
• Molecular Weight: 1050.47 g/mol
• Exact Mass: 1049.64
• IUPAC Name: tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate
• SMILES: CCc1ccncc1-c1c2c3cc(ccc3n1CC)-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)CCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H87N7O8Si/c1-17-41-23-25-60-34-47(41)53-46-33-59(14,15)35-72-56(70)48-20-19-27-66(63-48)55(69)49(62-54(68)52(36(3)4)64(16)51(67)24-26-61-57(71)73-58(11,12)13)30-40-28-43(42-21-22-50(45(46)32-42)65(53)18-2)31-44(29-40)74-75(37(5)6,38(7)8)39(9)10/h21-23,25,28-29,31-32,34,36-39,48-49,52,63H,17-20,24,26-27,30,33,35H2,1-16H3,(H,61,71)(H,62,68)/t48-,49-,52-/m0/s1
• InChIKey: UMLYXRLGDPEQEE-UTKVXIIXSA-N
• XLogP: 10.55
• TPSA: 173.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.47
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
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 N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate (CID 174092276) is tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate is CCc1ccncc1-c1c2c3cc(ccc3n1CC)-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)CCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate?

The InChIKey is UMLYXRLGDPEQEE-UTKVXIIXSA-N. The full InChI is InChI=1S/C59H87N7O8Si/c1-17-41-23-25-60-34-47(41)53-46-33-59(14,15)35-72-56(70)48-20-19-27-66(63-48)55(69)49(62-54(68)52(36(3)4)64(16)51(67)24-26-61-57(71)73-58(11,12)13)30-40-28-43(42-21-22-50(45(46)32-42)65(53)18-2)31-44(29-40)74-75(37(5)6,38(7)8)39(9)10/h21-23,25,28-29,31-32,34,36-39,48-49,52,63H,17-20,24,26-27,30,33,35H2,1-16H3,(H,61,71)(H,62,68)/t48-,49-,52-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate has a molecular weight of 1050.47 g/mol, XLogP of 10.55, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-18,18-dimethyl-9,15-dioxo-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]-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 174092276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).