(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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide

C49H65N7O8 — CID 164897491

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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide (PubChem CID 164897491) has the molecular formula C49H65N7O8 and a molecular weight of 880.10 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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide
• PubChem CID: 164897491
• Molecular Formula: C49H65N7O8
• Molecular Weight: 880.10 g/mol
• Exact Mass: 879.49
• 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-(2-hydroxyethyl)pyrrolidin-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(CCO)C1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H65N7O8/c1-7-55-42-11-10-33-23-37(42)38(44(55)39-26-50-14-12-34(39)28-63-6)24-49(4,5)29-64-48(62)40-9-8-15-56(53-40)47(61)41(21-32-19-35(33)22-36(58)20-32)52-46(60)43(30(2)3)45(59)51-25-31-13-16-54(27-31)17-18-57/h10-12,14,19-20,22-23,26,30-31,40-41,43,53,57-58H,7-9,13,15-18,21,24-25,27-29H2,1-6H3,(H,51,59)(H,52,60)/t31-,40-,41-,43-/m0/s1
• InChIKey: VTHHBQSUMAXCKR-GSWXLYGHSA-N
• XLogP: 4.59
• TPSA: 187.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.10
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide (CID 164897491) 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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-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(CCO)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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide?

The InChIKey is VTHHBQSUMAXCKR-GSWXLYGHSA-N. The full InChI is InChI=1S/C49H65N7O8/c1-7-55-42-11-10-33-23-37(42)38(44(55)39-26-50-14-12-34(39)28-63-6)24-49(4,5)29-64-48(62)40-9-8-15-56(53-40)47(61)41(21-32-19-35(33)22-36(58)20-32)52-46(60)43(30(2)3)45(59)51-25-31-13-16-54(27-31)17-18-57/h10-12,14,19-20,22-23,26,30-31,40-41,43,53,57-58H,7-9,13,15-18,21,24-25,27-29H2,1-6H3,(H,51,59)(H,52,60)/t31-,40-,41-,43-/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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide has a molecular weight of 880.10 g/mol, XLogP of 4.59, 12 rotatable bonds, 5 hydrogen bond donors, and 12 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-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-2-propan-2-ylpropanediamide is sourced from PubChem (CID 164897491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).