(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]-N-methyl-3-phenylaziridine-2-carboxamide

C54H66N8O7 — CID 161458493

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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-2-carboxamide (PubChem CID 161458493) has the molecular formula C54H66N8O7 and a molecular weight of 939.17 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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-2-carboxamide
• PubChem CID: 161458493
• Molecular Formula: C54H66N8O7
• Molecular Weight: 939.17 g/mol
• Exact Mass: 938.51
• 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]-N-methyl-3-phenylaziridine-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]1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H66N8O7/c1-9-34-20-21-55-29-41(34)49-40-28-54(5,6)31-69-53(68)42-17-14-22-62(58-42)51(66)43(25-33-23-37(26-38(63)24-33)36-18-19-44(39(40)27-36)61(49)10-2)56-50(65)48(32(3)4)60(8)45(64)30-59(7)52(67)47-46(57-47)35-15-12-11-13-16-35/h11-13,15-16,18-21,23-24,26-27,29,32,42-43,46-48,57-58,63H,9-10,14,17,22,25,28,30-31H2,1-8H3,(H,56,65)/t42-,43-,46+,47+,48-/m0/s1
• InChIKey: WBMDBLRGKXCFAG-RHTWFLQSSA-N
• XLogP: 5.96
• TPSA: 188.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.17
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-2-carboxamide (CID 161458493) 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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-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]1c1ccccc1)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]-N-methyl-3-phenylaziridine-2-carboxamide?

The InChIKey is WBMDBLRGKXCFAG-RHTWFLQSSA-N. The full InChI is InChI=1S/C54H66N8O7/c1-9-34-20-21-55-29-41(34)49-40-28-54(5,6)31-69-53(68)42-17-14-22-62(58-42)51(66)43(25-33-23-37(26-38(63)24-33)36-18-19-44(39(40)27-36)61(49)10-2)56-50(65)48(32(3)4)60(8)45(64)30-59(7)52(67)47-46(57-47)35-15-12-11-13-16-35/h11-13,15-16,18-21,23-24,26-27,29,32,42-43,46-48,57-58,63H,9-10,14,17,22,25,28,30-31H2,1-8H3,(H,56,65)/t42-,43-,46+,47+,48-/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]-N-methyl-3-phenylaziridine-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]-N-methyl-3-phenylaziridine-2-carboxamide has a molecular weight of 939.17 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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]-N-methyl-3-phenylaziridine-2-carboxamide is sourced from PubChem (CID 161458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).