(3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C27H37N5O6S — CID 59061212

About (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 59061212) has the molecular formula C27H37N5O6S and a molecular weight of 559.69 g/mol. Its IUPAC name is (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 59061212
• Molecular Formula: C27H37N5O6S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.25
• IUPAC Name: (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(C)[C@@H]1NC(=O)C(Cc2cn(S(C)(=O)=O)c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C27H37N5O6S/c1-5-16(2)23-27(36)31-13-9-8-12-22(31)26(35)28-17(3)24(33)29-20(25(34)30-23)14-18-15-32(39(4,37)38)21-11-7-6-10-19(18)21/h6-7,10-11,15-17,20,22-23H,5,8-9,12-14H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)/t16?,17-,20?,22+,23-/m0/s1
• InChIKey: KHQAVKLDKUPJNK-ZKCOGJODSA-N
• XLogP: 0.91
• TPSA: 146.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 59061212) is (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)[C@@H]1NC(=O)C(Cc2cn(S(C)(=O)=O)c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is KHQAVKLDKUPJNK-ZKCOGJODSA-N. The full InChI is InChI=1S/C27H37N5O6S/c1-5-16(2)23-27(36)31-13-9-8-12-22(31)26(35)28-17(3)24(33)29-20(25(34)30-23)14-18-15-32(39(4,37)38)21-11-7-6-10-19(18)21/h6-7,10-11,15-17,20,22-23H,5,8-9,12-14H2,1-4H3,(H,28,35)(H,29,33)(H,30,34)/t16?,17-,20?,22+,23-/m0/s1.

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

(3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 559.69 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R)-3-butan-2-yl-9-methyl-6-[(1-methylsulfonylindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 59061212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).