methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate

C59H84N8O10Si — CID 176787160

About methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate

methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate (PubChem CID 176787160) has the molecular formula C59H84N8O10Si and a molecular weight of 1093.45 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate
• PubChem CID: 176787160
• Molecular Formula: C59H84N8O10Si
• Molecular Weight: 1093.45 g/mol
• Exact Mass: 1092.61
• IUPAC Name: methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate
• SMILES: CCn1c(-c2cnccc2COC)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)CN(C)C(=O)[C@H]1CN1C(=O)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H84N8O10Si/c1-16-65-49-20-19-40-28-44(49)45(53(65)46-30-60-22-21-41(46)33-74-14)29-59(10,11)34-76-57(72)47-18-17-23-67(62-47)55(70)48(26-39-24-42(40)27-43(25-39)77-78(36(4)5,37(6)7)38(8)9)61-54(69)52(35(2)3)64(13)51(68)32-63(12)56(71)50-31-66(50)58(73)75-15/h19-22,24-25,27-28,30,35-38,47-48,50,52,62H,16-18,23,26,29,31-34H2,1-15H3,(H,61,69)/t47-,48-,50+,52-,66?/m0/s1
• InChIKey: HOHBZCVJYBVYNE-WHIOGDRQSA-N
• XLogP: 8.13
• TPSA: 193.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.45
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate?

The IUPAC name of methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate (CID 176787160) is methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate.

What is the SMILES notation for methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate?

The canonical SMILES for methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate is CCn1c(-c2cnccc2COC)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)CN(C)C(=O)[C@H]1CN1C(=O)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate?

The InChIKey is HOHBZCVJYBVYNE-WHIOGDRQSA-N. The full InChI is InChI=1S/C59H84N8O10Si/c1-16-65-49-20-19-40-28-44(49)45(53(65)46-30-60-22-21-41(46)33-74-14)29-59(10,11)34-76-57(72)47-18-17-23-67(62-47)55(70)48(26-39-24-42(40)27-43(25-39)77-78(36(4)5,37(6)7)38(8)9)61-54(69)52(35(2)3)64(13)51(68)32-63(12)56(71)50-31-66(50)58(73)75-15/h19-22,24-25,27-28,30,35-38,47-48,50,52,62H,16-18,23,26,29,31-34H2,1-15H3,(H,61,69)/t47-,48-,50+,52-,66?/m0/s1.

What are the key properties of methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate?

methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate has a molecular weight of 1093.45 g/mol, XLogP of 8.13, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-[4-(methoxymethyl)-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]-2-oxoethyl]-methylcarbamoyl]aziridine-1-carboxylate is sourced from PubChem (CID 176787160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).