(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-[(4-sulfamoylphenyl)methyl]propanamide

C30H26N4O7S — CID 95374565

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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 95374565) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)methyl]propanamide
• PubChem CID: 95374565
• Molecular Formula: C30H26N4O7S
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.15
• 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-[(4-sulfamoylphenyl)methyl]propanamide
• SMILES: COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3c3ccnc2c31
• InChI: InChI=1S/C30H26N4O7S/c1-16(29(35)33-15-17-4-7-19(8-5-17)42(31,37)38)41-18-6-10-23-22(14-18)20-12-13-32-26-21-9-11-24(39-2)28(40-3)25(21)30(36)34(23)27(20)26/h4-14,16H,15H2,1-3H3,(H,33,35)(H2,31,37,38)/t16-/m0/s1
• InChIKey: FJTODIGQFYJPPI-INIZCTEOSA-N
• XLogP: 3.34
• TPSA: 151.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)methyl]propanamide (CID 95374565) 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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)methyl]propanamide is COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3c3ccnc2c31.

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-[(4-sulfamoylphenyl)methyl]propanamide?

The InChIKey is FJTODIGQFYJPPI-INIZCTEOSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-16(29(35)33-15-17-4-7-19(8-5-17)42(31,37)38)41-18-6-10-23-22(14-18)20-12-13-32-26-21-9-11-24(39-2)28(40-3)25(21)30(36)34(23)27(20)26/h4-14,16H,15H2,1-3H3,(H,33,35)(H2,31,37,38)/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-[(4-sulfamoylphenyl)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-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 586.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 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-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 95374565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).