(2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide

C29H23N3O4 — CID 40826625

About (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide

(2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide (PubChem CID 40826625) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
• PubChem CID: 40826625
• Molecular Formula: C29H23N3O4
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.17
• IUPAC Name: (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide
• SMILES: COc1cccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccccc5c(=O)n3c24)c1
• InChI: InChI=1S/C29H23N3O4/c1-17(28(33)31-16-18-6-5-7-19(14-18)35-2)36-20-10-11-25-24(15-20)22-12-13-30-26-21-8-3-4-9-23(21)29(34)32(25)27(22)26/h3-15,17H,16H2,1-2H3,(H,31,33)/t17-/m0/s1
• InChIKey: FWGKQDAMRQZHJK-KRWDZBQOSA-N
• XLogP: 4.68
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?

The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide (CID 40826625) is (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide.

What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?

The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide is COc1cccc(CNC(=O)[C@H](C)Oc2ccc3c(c2)c2ccnc4c5ccccc5c(=O)n3c24)c1.

What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?

The InChIKey is FWGKQDAMRQZHJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-17(28(33)31-16-18-6-5-7-19(14-18)35-2)36-20-10-11-25-24(15-20)22-12-13-30-26-21-8-3-4-9-23(21)29(34)32(25)27(22)26/h3-15,17H,16H2,1-2H3,(H,31,33)/t17-/m0/s1.

What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide?

(2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide has a molecular weight of 477.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-methoxyphenyl)methyl]-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide is sourced from PubChem (CID 40826625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).