(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-(3,4-dimethoxyphenyl)propanamide

C31H27N3O7 — CID 95374540

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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide (PubChem CID 95374540) has the molecular formula C31H27N3O7 and a molecular weight of 553.57 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide
• PubChem CID: 95374540
• Molecular Formula: C31H27N3O7
• Molecular Weight: 553.57 g/mol
• Exact Mass: 553.18
• 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-(3,4-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc1OC
• InChI: InChI=1S/C31H27N3O7/c1-16(30(35)33-17-6-10-23(37-2)25(14-17)39-4)41-18-7-9-22-21(15-18)19-12-13-32-27-20-8-11-24(38-3)29(40-5)26(20)31(36)34(22)28(19)27/h6-16H,1-5H3,(H,33,35)/t16-/m0/s1
• InChIKey: XIVQZSSTRPPFCT-INIZCTEOSA-N
• XLogP: 5.03
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.57
LogP ≤ 5	5.03
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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide (CID 95374540) 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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)cc1OC.

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-(3,4-dimethoxyphenyl)propanamide?

The InChIKey is XIVQZSSTRPPFCT-INIZCTEOSA-N. The full InChI is InChI=1S/C31H27N3O7/c1-16(30(35)33-17-6-10-23(37-2)25(14-17)39-4)41-18-7-9-22-21(15-18)19-12-13-32-27-20-8-11-24(38-3)29(40-5)26(20)31(36)34(22)28(19)27/h6-16H,1-5H3,(H,33,35)/t16-/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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 553.57 g/mol, XLogP of 5.03, 8 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-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 95374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).