(2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid

C24H29N5O6S — CID 15126851

About (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid (PubChem CID 15126851) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid
• PubChem CID: 15126851
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H29N5O6S/c25-12-6-5-9-18(24(32)33)27-22(31)21(30)16(26)13-15-14-7-1-2-8-17(14)28-23(15)36-20-11-4-3-10-19(20)29(34)35/h1-4,7-8,10-11,16,18,21,28,30H,5-6,9,12-13,25-26H2,(H,27,31)(H,32,33)/t16-,18+,21-/m0/s1
• InChIKey: UASACHUOOFAUSO-CDXJDZJCSA-N
• XLogP: 2.16
• TPSA: 197.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid (CID 15126851) is (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid is NCCCC[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid?

The InChIKey is UASACHUOOFAUSO-CDXJDZJCSA-N. The full InChI is InChI=1S/C24H29N5O6S/c25-12-6-5-9-18(24(32)33)27-22(31)21(30)16(26)13-15-14-7-1-2-8-17(14)28-23(15)36-20-11-4-3-10-19(20)29(34)35/h1-4,7-8,10-11,16,18,21,28,30H,5-6,9,12-13,25-26H2,(H,27,31)(H,32,33)/t16-,18+,21-/m0/s1.

What are the key properties of (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid has a molecular weight of 515.59 g/mol, XLogP of 2.16, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2S,3S)-3-amino-2-hydroxy-4-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 15126851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).