(4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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

C33H41N5O5S — CID 133077469

About (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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

(4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 133077469) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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: (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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: 133077469
• Molecular Formula: C33H41N5O5S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.28
• IUPAC Name: (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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: Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)n1
• InChI: InChI=1S/C33H41N5O5S/c1-21(2)16-24-19-43-28-13-8-7-12-25(28)31(40)38-27(32(41)34-15-9-14-30-35-22(3)20-44-30)18-29(39)37-26(33(42)36-24)17-23-10-5-4-6-11-23/h4-8,10-13,20-21,24,26-27H,9,14-19H2,1-3H3,(H,34,41)(H,36,42)(H,37,39)(H,38,40)/t24-,26-,27+/m1/s1
• InChIKey: PHWPNYVFTKGJRC-IEUSDUHPSA-N
• XLogP: 3.34
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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 (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 133077469) is (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 Cc1csc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)COc3ccccc3C(=O)N2)n1.

What is the InChIKey of (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 PHWPNYVFTKGJRC-IEUSDUHPSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-21(2)16-24-19-43-28-13-8-7-12-25(28)31(40)38-27(32(41)34-15-9-14-30-35-22(3)20-44-30)18-29(39)37-26(33(42)36-24)17-23-10-5-4-6-11-23/h4-8,10-13,20-21,24,26-27H,9,14-19H2,1-3H3,(H,34,41)(H,36,42)(H,37,39)(H,38,40)/t24-,26-,27+/m1/s1.

What are the key properties of (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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?

(4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 619.79 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11S)-7-benzyl-4-(2-methylpropyl)-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 133077469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).