3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C33H49N5O6 — CID 70273063

IUPAC3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCCCN1CC(=O)NC(CCCCCC(=O)CC)C(=O)NC(Cc2cn(OC)c3ccccc23)C(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C33H49N5O6/c1-6-18-37-21-29(40)34-26(16-11-9-10-14-24(39)8-3)31(41)35-27(32(42)36-30(33(37)43)22(4)7-2)19-23-20-38(44-5)28-17-13-12-15-25(23)28/h12-13,15,17,20,22,26-27,30H,6-11,14,16,18-19,21H2,1-5H3,(H,34,40)(H,35,41)(H,36,42)
InChIKeyJXIMTFISTBSLIQ-UHFFFAOYSA-N
MW611.78 g/mol
LogP2.92
Rot. Bonds14

About 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 70273063) has the molecular formula C33H49N5O6 and a molecular weight of 611.78 g/mol. Its IUPAC name is 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID70273063
Molecular FormulaC33H49N5O6
Molecular Weight611.78 g/mol
Exact Mass611.37
IUPAC Name3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCCCN1CC(=O)NC(CCCCCC(=O)CC)C(=O)NC(Cc2cn(OC)c3ccccc23)C(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C33H49N5O6/c1-6-18-37-21-29(40)34-26(16-11-9-10-14-24(39)8-3)31(41)35-27(32(42)36-30(33(37)43)22(4)7-2)19-23-20-38(44-5)28-17-13-12-15-25(23)28/h12-13,15,17,20,22,26-27,30H,6-11,14,16,18-19,21H2,1-5H3,(H,34,40)(H,35,41)(H,36,42)
InChIKeyJXIMTFISTBSLIQ-UHFFFAOYSA-N
XLogP2.92
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 70273063) is 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CCCN1CC(=O)NC(CCCCCC(=O)CC)C(=O)NC(Cc2cn(OC)c3ccccc23)C(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is JXIMTFISTBSLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O6/c1-6-18-37-21-29(40)34-26(16-11-9-10-14-24(39)8-3)31(41)35-27(32(42)36-30(33(37)43)22(4)7-2)19-23-20-38(44-5)28-17-13-12-15-25(23)28/h12-13,15,17,20,22,26-27,30H,6-11,14,16,18-19,21H2,1-5H3,(H,34,40)(H,35,41)(H,36,42).
What are the key properties of 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 611.78 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 70273063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).