4-[(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]butanal

C30H41N5O6 — CID 101068980

About 4-[(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]butanal

4-[(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]butanal (PubChem CID 101068980) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is 4-[(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]butanal.

Molecular Properties

• Compound Name: 4-[(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]butanal
• PubChem CID: 101068980
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: 4-[(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]butanal
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C30H41N5O6/c1-4-19(2)26-30(40)34-15-9-7-14-25(34)29(39)31-22(12-8-10-16-36)27(37)32-23(28(38)33-26)17-20-18-35(41-3)24-13-6-5-11-21(20)24/h5-6,11,13,16,18-19,22-23,25-26H,4,7-10,12,14-15,17H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)/t19-,22-,23-,25+,26-/m0/s1
• InChIKey: UGONXUVLBREMHK-FKGHCGTHSA-N
• XLogP: 1.51
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(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]butanal?

The IUPAC name of 4-[(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]butanal (CID 101068980) is 4-[(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]butanal.

What is the SMILES notation for 4-[(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]butanal?

The canonical SMILES for 4-[(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]butanal is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of 4-[(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]butanal?

The InChIKey is UGONXUVLBREMHK-FKGHCGTHSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-4-19(2)26-30(40)34-15-9-7-14-25(34)29(39)31-22(12-8-10-16-36)27(37)32-23(28(38)33-26)17-20-18-35(41-3)24-13-6-5-11-21(20)24/h5-6,11,13,16,18-19,22-23,25-26H,4,7-10,12,14-15,17H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)/t19-,22-,23-,25+,26-/m0/s1.

What are the key properties of 4-[(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]butanal?

4-[(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]butanal has a molecular weight of 567.69 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]butanal is sourced from PubChem (CID 101068980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).