(2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide

C₅₅H₆₈N₈O₈ — CID 159645866

About (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide

(2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide (PubChem CID 159645866) has the molecular formula C₅₅H₆₈N₈O₈ and a molecular weight of 969.20 g/mol. Its IUPAC name is (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide
• PubChem CID: 159645866
• Molecular Formula: C₅₅H₆₈N₈O₈
• Molecular Weight: 969.20 g/mol
• Exact Mass: 968.52
• IUPAC Name: (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide
• SMILES: CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1c1ccc(OC)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C55H68N8O8/c1-10-34-20-21-56-29-42(34)50-41-28-55(5,6)31-71-54(69)43-13-12-22-63(59-43)52(67)44(25-33-23-37(26-38(64)24-33)36-16-19-45(40(41)27-36)62(50)11-2)57-51(66)49(32(3)4)61(8)46(65)30-60(7)53(68)48-47(58-48)35-14-17-39(70-9)18-15-35/h14-21,23-24,26-27,29,32,43-44,47-49,58-59,64H,10-13,22,25,28,30-31H2,1-9H3,(H,57,66)/t43-,44-,47+,48+,49-/m0/s1
• InChIKey: MQYIJFDTLPEKQU-WOPVWAKWSA-N
• XLogP: 5.97
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.20
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide?

The IUPAC name of (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide (CID 159645866) is (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide is CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1N[C@@H]1c1ccc(OC)cc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide?

The InChIKey is MQYIJFDTLPEKQU-WOPVWAKWSA-N. The full InChI is InChI=1S/C55H68N8O8/c1-10-34-20-21-56-29-42(34)50-41-28-55(5,6)31-71-54(69)43-13-12-22-63(59-43)52(67)44(25-33-23-37(26-38(64)24-33)36-16-19-45(40(41)27-36)62(50)11-2)57-51(66)49(32(3)4)61(8)46(65)30-60(7)53(68)48-47(58-48)35-14-17-39(70-9)18-15-35/h14-21,23-24,26-27,29,32,43-44,47-49,58-59,64H,10-13,22,25,28,30-31H2,1-9H3,(H,57,66)/t43-,44-,47+,48+,49-/m0/s1.

What are the key properties of (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide?

(2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide has a molecular weight of 969.20 g/mol, XLogP of 5.97, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-18,18-dimethyl-9,15-dioxo-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]-3-(4-methoxyphenyl)-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 159645866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159645866 — identifiers, structure, computed properties (public domain)

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