(6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

C32H41N5O6S — CID 131932545

About (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide

(6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131932545) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

• Compound Name: (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• PubChem CID: 131932545
• Molecular Formula: C32H41N5O6S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.28
• IUPAC Name: (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
• SMILES: CSCCCNC(=O)[C@H]1Cc2ccc(cc2)OCC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C32H41N5O6S/c1-21-29(39)36-25(30(40)33-15-7-17-44-2)18-23-11-13-24(14-12-23)43-20-28(38)35-26(19-22-8-4-3-5-9-22)32(42)37-16-6-10-27(37)31(41)34-21/h3-5,8-9,11-14,21,25-27H,6-7,10,15-20H2,1-2H3,(H,33,40)(H,34,41)(H,35,38)(H,36,39)/t21-,25+,26+,27+/m0/s1
• InChIKey: SNLRVLZELLREKG-IZIBRLFBSA-N
• XLogP: 1.20
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	1.20
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 (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The IUPAC name of (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide (CID 131932545) is (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide.

What is the SMILES notation for (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The canonical SMILES for (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is CSCCCNC(=O)[C@H]1Cc2ccc(cc2)OCC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

The InChIKey is SNLRVLZELLREKG-IZIBRLFBSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-21-29(39)36-25(30(40)33-15-7-17-44-2)18-23-11-13-24(14-12-23)43-20-28(38)35-26(19-22-8-4-3-5-9-22)32(42)37-16-6-10-27(37)31(41)34-21/h3-5,8-9,11-14,21,25-27H,6-7,10,15-20H2,1-2H3,(H,33,40)(H,34,41)(H,35,38)(H,36,39)/t21-,25+,26+,27+/m0/s1.

What are the key properties of (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide?

(6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 623.78 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,12R,15S,18R)-6-benzyl-15-methyl-N-(3-methylsulfanylpropyl)-4,7,13,16-tetraoxo-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131932545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).