(2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide

C50H66N8O10S — CID 164897496

About (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide

(2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide (PubChem CID 164897496) has the molecular formula C50H66N8O10S and a molecular weight of 971.19 g/mol. Its IUPAC name is (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide
• PubChem CID: 164897496
• Molecular Formula: C50H66N8O10S
• Molecular Weight: 971.19 g/mol
• Exact Mass: 970.46
• IUPAC Name: (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(=O)NC[C@@H]1CCN(S(=O)(=O)N3CC(O)C3)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H66N8O10S/c1-7-57-43-11-10-33-21-38(43)39(45(57)40-24-51-14-12-34(40)28-67-6)22-50(4,5)29-68-49(64)41-9-8-15-58(54-41)48(63)42(19-32-17-35(33)20-36(59)18-32)53-47(62)44(30(2)3)46(61)52-23-31-13-16-55(25-31)69(65,66)56-26-37(60)27-56/h10-12,14,17-18,20-21,24,30-31,37,41-42,44,54,59-60H,7-9,13,15-16,19,22-23,25-29H2,1-6H3,(H,52,61)(H,53,62)/t31-,41-,42-,44-/m0/s1
• InChIKey: BTLYGSCGUQOEEY-FOHGVLIASA-N
• XLogP: 3.52
• TPSA: 224.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide?

The IUPAC name of (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide (CID 164897496) is (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide.

What is the SMILES notation for (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide?

The canonical SMILES for (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(=O)NC[C@@H]1CCN(S(=O)(=O)N3CC(O)C3)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide?

The InChIKey is BTLYGSCGUQOEEY-FOHGVLIASA-N. The full InChI is InChI=1S/C50H66N8O10S/c1-7-57-43-11-10-33-21-38(43)39(45(57)40-24-51-14-12-34(40)28-67-6)22-50(4,5)29-68-49(64)41-9-8-15-58(54-41)48(63)42(19-32-17-35(33)20-36(59)18-32)53-47(62)44(30(2)3)46(61)52-23-31-13-16-55(25-31)69(65,66)56-26-37(60)27-56/h10-12,14,17-18,20-21,24,30-31,37,41-42,44,54,59-60H,7-9,13,15-16,19,22-23,25-29H2,1-6H3,(H,52,61)(H,53,62)/t31-,41-,42-,44-/m0/s1.

What are the key properties of (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide?

(2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide has a molecular weight of 971.19 g/mol, XLogP of 3.52, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(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]-N'-[[(3S)-1-(3-hydroxyazetidin-1-yl)sulfonylpyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide is sourced from PubChem (CID 164897496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).