(11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C31H37N5O5S — CID 133075936

About (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133075936) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133075936
• Molecular Formula: C31H37N5O5S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.25
• IUPAC Name: (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2nc(C)cs2)CC(=O)N(Cc2ccccc2)CC1=O
• InChI: InChI=1S/C31H37N5O5S/c1-3-35-16-17-41-26-13-8-7-12-24(26)30(39)34-25(31(40)32-15-9-14-27-33-22(2)21-42-27)18-28(37)36(20-29(35)38)19-23-10-5-4-6-11-23/h4-8,10-13,21,25H,3,9,14-20H2,1-2H3,(H,32,40)(H,34,39)/t25-/m0/s1
• InChIKey: UEEWGJHHNBWIPP-VWLOTQADSA-N
• XLogP: 2.96
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133075936) is (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2nc(C)cs2)CC(=O)N(Cc2ccccc2)CC1=O.

What is the InChIKey of (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is UEEWGJHHNBWIPP-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-3-35-16-17-41-26-13-8-7-12-24(26)30(39)34-25(31(40)32-15-9-14-27-33-22(2)21-42-27)18-28(37)36(20-29(35)38)19-23-10-5-4-6-11-23/h4-8,10-13,21,25H,3,9,14-20H2,1-2H3,(H,32,40)(H,34,39)/t25-/m0/s1.

What are the key properties of (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 591.73 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-8-benzyl-5-ethyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133075936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).