(2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide

C49H61N7O8 — CID 162763317

About (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide

(2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide (PubChem CID 162763317) has the molecular formula C49H61N7O8 and a molecular weight of 876.07 g/mol. Its IUPAC name is (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide.

Molecular Properties

• Compound Name: (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide
• PubChem CID: 162763317
• Molecular Formula: C49H61N7O8
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.46
• IUPAC Name: (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide
• SMILES: C=C(C)[C@H](COC1CN(C(=O)[C@H]2CN2)C1)C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O
• InChI: InChI=1S/C49H61N7O8/c1-8-55-42-14-13-31-21-36(42)37(44(55)35-11-9-15-50-43(35)29(4)62-7)22-49(5,6)27-64-48(61)39-12-10-16-56(53-39)47(60)40(19-30-17-32(31)20-33(57)18-30)52-45(58)38(28(2)3)26-63-34-24-54(25-34)46(59)41-23-51-41/h9,11,13-15,17-18,20-21,29,34,38-41,51,53,57H,2,8,10,12,16,19,22-27H2,1,3-7H3,(H,52,58)/t29-,38-,39-,40-,41+/m0/s1
• InChIKey: DWABSVPYLLARIU-AOCCMBTFSA-N
• XLogP: 4.84
• TPSA: 186.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide?

The IUPAC name of (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide (CID 162763317) is (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide.

What is the SMILES notation for (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide?

The canonical SMILES for (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide is C=C(C)[C@H](COC1CN(C(=O)[C@H]2CN2)C1)C(=O)N[C@H]1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O.

What is the InChIKey of (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide?

The InChIKey is DWABSVPYLLARIU-AOCCMBTFSA-N. The full InChI is InChI=1S/C49H61N7O8/c1-8-55-42-14-13-31-21-36(42)37(44(55)35-11-9-15-50-43(35)29(4)62-7)22-49(5,6)27-64-48(61)39-12-10-16-56(53-39)47(60)40(19-30-17-32(31)20-33(57)18-30)52-45(58)38(28(2)3)26-63-34-24-54(25-34)46(59)41-23-51-41/h9,11,13-15,17-18,20-21,29,34,38-41,51,53,57H,2,8,10,12,16,19,22-27H2,1,3-7H3,(H,52,58)/t29-,38-,39-,40-,41+/m0/s1.

What are the key properties of (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide?

(2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide has a molecular weight of 876.07 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-[(2R)-aziridine-2-carbonyl]azetidin-3-yl]oxymethyl]-N-[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]-3-methylbut-3-enamide is sourced from PubChem (CID 162763317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).