2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid

C28H37N5O6 — CID 59061067

About 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid (PubChem CID 59061067) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 59061067
• Molecular Formula: C28H37N5O6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid
• SMILES: CCC(C)[C@@H]1NC(=O)C(Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C28H37N5O6/c1-4-16(2)24-28(39)33-12-8-7-11-22(33)27(38)29-17(3)25(36)30-20(26(37)31-24)13-18-14-32(15-23(34)35)21-10-6-5-9-19(18)21/h5-6,9-10,14,16-17,20,22,24H,4,7-8,11-13,15H2,1-3H3,(H,29,38)(H,30,36)(H,31,37)(H,34,35)/t16?,17-,20?,22+,24-/m0/s1
• InChIKey: RDCFLIWBSYPTPT-LJGFHRIZSA-N
• XLogP: 1.18
• TPSA: 149.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid (CID 59061067) is 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid.

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

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

What is the InChIKey of 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is RDCFLIWBSYPTPT-LJGFHRIZSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-4-16(2)24-28(39)33-12-8-7-11-22(33)27(38)29-17(3)25(36)30-20(26(37)31-24)13-18-14-32(15-23(34)35)21-10-6-5-9-19(18)21/h5-6,9-10,14,16-17,20,22,24H,4,7-8,11-13,15H2,1-3H3,(H,29,38)(H,30,36)(H,31,37)(H,34,35)/t16?,17-,20?,22+,24-/m0/s1.

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

2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 539.63 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,9S,12R)-3-butan-2-yl-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 59061067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).