(11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C25H30N8O5 — CID 171717190

About (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 171717190) has the molecular formula C25H30N8O5 and a molecular weight of 522.57 g/mol. Its IUPAC name is (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 171717190
• Molecular Formula: C25H30N8O5
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.23
• IUPAC Name: (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: COCCCOc1cc(C(N)=O)cc2nc(N)n(CCC[C@H]3COc4cc(C(N)=O)cc5nc(N)n3c45)c12
• InChI: InChI=1S/C25H30N8O5/c1-36-6-3-7-37-18-10-13(22(26)34)8-16-20(18)32(24(28)30-16)5-2-4-15-12-38-19-11-14(23(27)35)9-17-21(19)33(15)25(29)31-17/h8-11,15H,2-7,12H2,1H3,(H2,26,34)(H2,27,35)(H2,28,30)(H2,29,31)/t15-/m0/s1
• InChIKey: KVWPRTQORMCNHU-HNNXBMFYSA-N
• XLogP: 1.58
• TPSA: 201.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 171717190) is (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is COCCCOc1cc(C(N)=O)cc2nc(N)n(CCC[C@H]3COc4cc(C(N)=O)cc5nc(N)n3c45)c12.

What is the InChIKey of (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is KVWPRTQORMCNHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N8O5/c1-36-6-3-7-37-18-10-13(22(26)34)8-16-20(18)32(24(28)30-16)5-2-4-15-12-38-19-11-14(23(27)35)9-17-21(19)33(15)25(29)31-17/h8-11,15H,2-7,12H2,1H3,(H2,26,34)(H2,27,35)(H2,28,30)(H2,29,31)/t15-/m0/s1.

What are the key properties of (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 1.58, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-2-amino-11-[3-[2-amino-5-carbamoyl-7-(3-methoxypropoxy)benzimidazol-1-yl]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 171717190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).