(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C33H48N4O5S — CID 157257362

IUPAC(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC)CC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C33H48N4O5S/c1-5-22(2)30-33(41)36-17-11-10-16-28(36)29(38)20-23(13-7-6-12-18-43-4)31(39)34-26(32(40)35-30)19-24-21-37(42-3)27-15-9-8-14-25(24)27/h8-9,14-15,21-23,26,28,30H,5-7,10-13,16-20H2,1-4H3,(H,34,39)(H,35,40)/t22?,23-,26+,28-,30+/m1/s1
InChIKeyBKEUJBABFDCXLK-GFFWEZDXSA-N
MW612.84 g/mol
LogP4.15
Rot. Bonds11

About (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 157257362) has the molecular formula C33H48N4O5S and a molecular weight of 612.84 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID157257362
Molecular FormulaC33H48N4O5S
Molecular Weight612.84 g/mol
Exact Mass612.33
IUPAC Name(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC)CC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C33H48N4O5S/c1-5-22(2)30-33(41)36-17-11-10-16-28(36)29(38)20-23(13-7-6-12-18-43-4)31(39)34-26(32(40)35-30)19-24-21-37(42-3)27-15-9-8-14-25(24)27/h8-9,14-15,21-23,26,28,30H,5-7,10-13,16-20H2,1-4H3,(H,34,39)(H,35,40)/t22?,23-,26+,28-,30+/m1/s1
InChIKeyBKEUJBABFDCXLK-GFFWEZDXSA-N
XLogP4.15
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 157257362) is (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC)CC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is BKEUJBABFDCXLK-GFFWEZDXSA-N. The full InChI is InChI=1S/C33H48N4O5S/c1-5-22(2)30-33(41)36-17-11-10-16-28(36)29(38)20-23(13-7-6-12-18-43-4)31(39)34-26(32(40)35-30)19-24-21-37(42-3)27-15-9-8-14-25(24)27/h8-9,14-15,21-23,26,28,30H,5-7,10-13,16-20H2,1-4H3,(H,34,39)(H,35,40)/t22?,23-,26+,28-,30+/m1/s1.
What are the key properties of (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 612.84 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 157257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).