(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide

C32H29N3O5 — CID 95374544

About (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide

(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 95374544) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 95374544
• Molecular Formula: C32H29N3O5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.21
• IUPAC Name: (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)Nc4ccc(C(C)C)cc4)cc3c3ccnc2c31
• InChI: InChI=1S/C32H29N3O5/c1-17(2)19-6-8-20(9-7-19)34-31(36)18(3)40-21-10-12-25-24(16-21)22-14-15-33-28-23-11-13-26(38-4)30(39-5)27(23)32(37)35(25)29(22)28/h6-18H,1-5H3,(H,34,36)/t18-/m1/s1
• InChIKey: DVSRLCIFJGFHNW-GOSISDBHSA-N
• XLogP: 6.14
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide (CID 95374544) is (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide is COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)Nc4ccc(C(C)C)cc4)cc3c3ccnc2c31.

What is the InChIKey of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is DVSRLCIFJGFHNW-GOSISDBHSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-17(2)19-6-8-20(9-7-19)34-31(36)18(3)40-21-10-12-25-24(16-21)22-14-15-33-28-23-11-13-26(38-4)30(39-5)27(23)32(37)35(25)29(22)28/h6-18H,1-5H3,(H,34,36)/t18-/m1/s1.

What are the key properties of (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide?

(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 535.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 95374544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).