methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate

C52H66N8O10 — CID 170057842

About methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate

methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (PubChem CID 170057842) has the molecular formula C52H66N8O10 and a molecular weight of 963.15 g/mol. Its IUPAC name is methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
• PubChem CID: 170057842
• Molecular Formula: C52H66N8O10
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.49
• IUPAC Name: methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H66N8O10/c1-9-58-42-13-12-32-23-37(42)38(45(58)39-25-53-16-14-34(39)28-68-7)24-52(4,5)29-70-49(65)40-11-10-17-60(55-40)48(64)41(21-31-19-35(32)22-36(61)20-31)54-46(62)44(30(2)3)56(6)47(63)33-15-18-57(26-33)51(67)59-27-43(59)50(66)69-8/h12-14,16,19-20,22-23,25,30,33,40-41,43-44,55,61H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H,54,62)/t33-,40-,41-,43-,44?,59?/m0/s1
• InChIKey: PSSSNRKIWJRRGV-YFODULHNSA-N
• XLogP: 4.67
• TPSA: 204.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (CID 170057842) is methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The InChIKey is PSSSNRKIWJRRGV-YFODULHNSA-N. The full InChI is InChI=1S/C52H66N8O10/c1-9-58-42-13-12-32-23-37(42)38(45(58)39-25-53-16-14-34(39)28-68-7)24-52(4,5)29-70-49(65)40-11-10-17-60(55-40)48(64)41(21-31-19-35(32)22-36(61)20-31)54-46(62)44(30(2)3)56(6)47(63)33-15-18-57(26-33)51(67)59-27-43(59)50(66)69-8/h12-14,16,19-20,22-23,25,30,33,40-41,43-44,55,61H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H,54,62)/t33-,40-,41-,43-,44?,59?/m0/s1.

What are the key properties of methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate has a molecular weight of 963.15 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(3S)-3-[[1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is sourced from PubChem (CID 170057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).