S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate

C33H47N5O6S — CID 101068917

About S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate

S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate (PubChem CID 101068917) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate.

Molecular Properties

• Compound Name: S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
• PubChem CID: 101068917
• Molecular Formula: C33H47N5O6S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.32
• IUPAC Name: S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC(C)=O)NC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C33H47N5O6S/c1-5-21(2)29-33(43)37-17-11-10-16-28(37)32(42)34-25(14-7-6-12-18-45-22(3)39)30(40)35-26(31(41)36-29)19-23-20-38(44-4)27-15-9-8-13-24(23)27/h8-9,13,15,20-21,25-26,28-29H,5-7,10-12,14,16-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21-,25-,26-,28+,29-/m0/s1
• InChIKey: OGMWXHMPOFCJCS-GTXHIHIZSA-N
• XLogP: 2.98
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate?

The IUPAC name of S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate (CID 101068917) is S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate.

What is the SMILES notation for S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate?

The canonical SMILES for S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC(C)=O)NC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate?

The InChIKey is OGMWXHMPOFCJCS-GTXHIHIZSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-5-21(2)29-33(43)37-17-11-10-16-28(37)32(42)34-25(14-7-6-12-18-45-22(3)39)30(40)35-26(31(41)36-29)19-23-20-38(44-4)27-15-9-8-13-24(23)27/h8-9,13,15,20-21,25-26,28-29H,5-7,10-12,14,16-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21-,25-,26-,28+,29-/m0/s1.

What are the key properties of S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate?

S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate has a molecular weight of 641.84 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate is sourced from PubChem (CID 101068917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).