(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone

C35H51N5O7 — CID 56657896

About (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone

(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone (PubChem CID 56657896) has the molecular formula C35H51N5O7 and a molecular weight of 653.82 g/mol. Its IUPAC name is (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone.

Molecular Properties

• Compound Name: (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
• PubChem CID: 56657896
• Molecular Formula: C35H51N5O7
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.38
• IUPAC Name: (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O
• InChI: InChI=1S/C35H51N5O7/c1-5-22(2)32-31(43)21-39-18-12-11-16-29(39)35(46)36-26(14-7-6-8-17-30(42)23(3)41)33(44)37-27(34(45)38-32)19-24-20-40(47-4)28-15-10-9-13-25(24)28/h9-10,13,15,20,22-23,26-27,29,32,41H,5-8,11-12,14,16-19,21H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,23?,26-,27-,29+,32-/m0/s1
• InChIKey: CCDVRDJZGFEHAS-HGFVICLHSA-N
• XLogP: 2.08
• TPSA: 159.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?

The IUPAC name of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone (CID 56657896) is (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone.

What is the SMILES notation for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?

The canonical SMILES for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O.

What is the InChIKey of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?

The InChIKey is CCDVRDJZGFEHAS-HGFVICLHSA-N. The full InChI is InChI=1S/C35H51N5O7/c1-5-22(2)32-31(43)21-39-18-12-11-16-29(39)35(46)36-26(14-7-6-8-17-30(42)23(3)41)33(44)37-27(34(45)38-32)19-24-20-40(47-4)28-15-10-9-13-25(24)28/h9-10,13,15,20,22-23,26-27,29,32,41H,5-8,11-12,14,16-19,21H2,1-4H3,(H,36,46)(H,37,44)(H,38,45)/t22-,23?,26-,27-,29+,32-/m0/s1.

What are the key properties of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?

(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone has a molecular weight of 653.82 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone is sourced from PubChem (CID 56657896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).