(4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C33H43ClN4O6 — CID 133074594

About (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074594) has the molecular formula C33H43ClN4O6 and a molecular weight of 627.18 g/mol. Its IUPAC name is (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133074594
• Molecular Formula: C33H43ClN4O6
• Molecular Weight: 627.18 g/mol
• Exact Mass: 626.29
• IUPAC Name: (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C33H43ClN4O6/c1-19(2)24-16-25(34)21(5)15-28(24)43-14-12-35-32(41)26-17-29(39)37-30(20(3)4)33(42)38-13-8-9-22(38)18-44-27-11-7-6-10-23(27)31(40)36-26/h6-7,10-11,15-16,19-20,22,26,30H,8-9,12-14,17-18H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t22-,26-,30+/m0/s1
• InChIKey: JRURCJNSUMYBPB-PVLHBDHTSA-N
• XLogP: 3.98
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.18
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074594) is (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is Cc1cc(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c(C(C)C)cc1Cl.

What is the InChIKey of (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is JRURCJNSUMYBPB-PVLHBDHTSA-N. The full InChI is InChI=1S/C33H43ClN4O6/c1-19(2)24-16-25(34)21(5)15-28(24)43-14-12-35-32(41)26-17-29(39)37-30(20(3)4)33(42)38-13-8-9-22(38)18-44-27-11-7-6-10-23(27)31(40)36-26/h6-7,10-11,15-16,19-20,22,26,30H,8-9,12-14,17-18H2,1-5H3,(H,35,41)(H,36,40)(H,37,39)/t22-,26-,30+/m0/s1.

What are the key properties of (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 627.18 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,10R,14S)-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).