(2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide

C32H29N3O7 — CID 95374515

About (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide

(2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 95374515) has the molecular formula C32H29N3O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide
• PubChem CID: 95374515
• Molecular Formula: C32H29N3O7
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.20
• IUPAC Name: (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)c(OC)c1
• InChI: InChI=1S/C32H29N3O7/c1-17(31(36)34-16-18-6-7-19(38-2)15-26(18)40-4)42-20-8-10-24-23(14-20)21-12-13-33-28-22-9-11-25(39-3)30(41-5)27(22)32(37)35(24)29(21)28/h6-15,17H,16H2,1-5H3,(H,34,36)/t17-/m0/s1
• InChIKey: LZVJZBXMEOLZOL-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide?

The IUPAC name of (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 95374515) is (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide?

The canonical SMILES for (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)c(OC)c1.

What is the InChIKey of (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide?

The InChIKey is LZVJZBXMEOLZOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H29N3O7/c1-17(31(36)34-16-18-6-7-19(38-2)15-26(18)40-4)42-20-8-10-24-23(14-20)21-12-13-33-28-22-9-11-25(39-3)30(41-5)27(22)32(37)35(24)29(21)28/h6-15,17H,16H2,1-5H3,(H,34,36)/t17-/m0/s1.

What are the key properties of (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide?

(2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 567.60 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 95374515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).