2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C35H50N2O8 — CID 90895910

About 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 90895910) has the molecular formula C35H50N2O8 and a molecular weight of 626.79 g/mol. Its IUPAC name is 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 90895910
• Molecular Formula: C35H50N2O8
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.36
• IUPAC Name: 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
• SMILES: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)c5c4C3(CCN1)C2(C)O5
• InChI: InChI=1S/C35H50N2O8/c1-19(2)27(29(40)41)37-24(38)11-12-25(39)44-21-10-9-20-17-23-33-13-14-35(43-8,22(18-33)31(6,42)30(3,4)5)32(7)34(33,15-16-36-23)26(20)28(21)45-32/h9-10,19,22-23,27,36,42H,11-18H2,1-8H3,(H,37,38)(H,40,41)
• InChIKey: XOYKDVSSTHOZKT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 90895910) is 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)c5c4C3(CCN1)C2(C)O5.

What is the InChIKey of 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is XOYKDVSSTHOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O8/c1-19(2)27(29(40)41)37-24(38)11-12-25(39)44-21-10-9-20-17-23-33-13-14-35(43-8,22(18-33)31(6,42)30(3,4)5)32(7)34(33,15-16-36-23)26(20)28(21)45-32/h9-10,19,22-23,27,36,42H,11-18H2,1-8H3,(H,37,38)(H,40,41).

What are the key properties of 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?

2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 626.79 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 90895910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).