(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid

C20H34N6O6S — CID 139030305

About (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid (PubChem CID 139030305) has the molecular formula C20H34N6O6S and a molecular weight of 486.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid
• PubChem CID: 139030305
• Molecular Formula: C20H34N6O6S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.23
• IUPAC Name: (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid
• SMILES: C[C@@H]1SC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1N
• InChI: InChI=1S/C20H34N6O6S/c1-11-16(22)19(30)26-8-4-6-14(26)18(29)23-9-15(27)24-13(10-33-11)17(28)25-12(20(31)32)5-2-3-7-21/h11-14,16H,2-10,21-22H2,1H3,(H,23,29)(H,24,27)(H,25,28)(H,31,32)/t11-,12-,13-,14-,16+/m0/s1
• InChIKey: ROLUITODRNNLIC-SMSYFYOWSA-N
• XLogP: -2.26
• TPSA: 196.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid (CID 139030305) is (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid is C[C@@H]1SC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]1N.

What is the InChIKey of (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid?

The InChIKey is ROLUITODRNNLIC-SMSYFYOWSA-N. The full InChI is InChI=1S/C20H34N6O6S/c1-11-16(22)19(30)26-8-4-6-14(26)18(29)23-9-15(27)24-13(10-33-11)17(28)25-12(20(31)32)5-2-3-7-21/h11-14,16H,2-10,21-22H2,1H3,(H,23,29)(H,24,27)(H,25,28)(H,31,32)/t11-,12-,13-,14-,16+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid has a molecular weight of 486.60 g/mol, XLogP of -2.26, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 139030305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).