(11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C28H33N9O5 — CID 146435718

About (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146435718) has the molecular formula C28H33N9O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146435718
• Molecular Formula: C28H33N9O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNc1c(N)cc(C(N)=O)cc1OC)CO3
• InChI: InChI=1S/C28H33N9O5/c1-4-36-20(8-14(2)35-36)27(40)34-28-33-19-10-16(26(31)39)12-22-24(19)37(28)17(13-42-22)6-5-7-32-23-18(29)9-15(25(30)38)11-21(23)41-3/h8-12,17,32H,4-7,13,29H2,1-3H3,(H2,30,38)(H2,31,39)(H,33,34,40)/t17-/m0/s1
• InChIKey: PVWJSTFZSOTGKM-KRWDZBQOSA-N
• XLogP: 2.43
• TPSA: 207.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146435718) is (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-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)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](CCCNc1c(N)cc(C(N)=O)cc1OC)CO3.

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

The InChIKey is PVWJSTFZSOTGKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33N9O5/c1-4-36-20(8-14(2)35-36)27(40)34-28-33-19-10-16(26(31)39)12-22-24(19)37(28)17(13-42-22)6-5-7-32-23-18(29)9-15(25(30)38)11-21(23)41-3/h8-12,17,32H,4-7,13,29H2,1-3H3,(H2,30,38)(H2,31,39)(H,33,34,40)/t17-/m0/s1.

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

(11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[3-(2-amino-4-carbamoyl-6-methoxyanilino)propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146435718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).