(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-methoxyphenyl)propanamide

C30H25N3O6 — CID 40826636

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-methoxyphenyl)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-methoxyphenyl)propanamide (PubChem CID 40826636) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 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-methoxyphenyl)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-methoxyphenyl)propanamide
• PubChem CID: 40826636
• Molecular Formula: C30H25N3O6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• 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-methoxyphenyl)propanamide
• SMILES: COc1cccc(NC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)c1
• InChI: InChI=1S/C30H25N3O6/c1-16(29(34)32-17-6-5-7-18(14-17)36-2)39-19-8-10-23-22(15-19)20-12-13-31-26-21-9-11-24(37-3)28(38-4)25(21)30(35)33(23)27(20)26/h5-16H,1-4H3,(H,32,34)/t16-/m0/s1
• InChIKey: RMUGZQQRNZUMRQ-INIZCTEOSA-N
• XLogP: 5.02
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)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-methoxyphenyl)propanamide (CID 40826636) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)propanamide is COc1cccc(NC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccc(OC)c(OC)c5c(=O)n3c24)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-(3-methoxyphenyl)propanamide?

The InChIKey is RMUGZQQRNZUMRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-16(29(34)32-17-6-5-7-18(14-17)36-2)39-19-8-10-23-22(15-19)20-12-13-31-26-21-9-11-24(37-3)28(38-4)25(21)30(35)33(23)27(20)26/h5-16H,1-4H3,(H,32,34)/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-methoxyphenyl)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-methoxyphenyl)propanamide has a molecular weight of 523.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)propanamide is sourced from PubChem (CID 40826636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).