(N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium

C26H35N6O6S+ — CID 173236154

About (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium

(N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium (PubChem CID 173236154) has the molecular formula C26H35N6O6S+ and a molecular weight of 559.67 g/mol. Its IUPAC name is (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium.

Molecular Properties

• Compound Name: (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium
• PubChem CID: 173236154
• Molecular Formula: C26H35N6O6S+
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.23
• IUPAC Name: (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N([NH+]=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H34N6O6S/c1-19-12-14-21(15-13-19)39(37,38)28-18-24(33)31-17-7-11-23(31)25(34)29-22(10-5-6-16-27)26(35)32(30-36)20-8-3-2-4-9-20/h2-4,8-9,12-15,22-23,28H,5-7,10-11,16-18,27H2,1H3,(H,29,34)/p+1/t22-,23-/m0/s1
• InChIKey: HSZVPWSXUQXVBM-GOTSBHOMSA-O
• XLogP: -0.33
• TPSA: 172.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium?

The IUPAC name of (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium (CID 173236154) is (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium.

What is the SMILES notation for (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium?

The canonical SMILES for (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium is Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N([NH+]=O)c2ccccc2)cc1.

What is the InChIKey of (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium?

The InChIKey is HSZVPWSXUQXVBM-GOTSBHOMSA-O. The full InChI is InChI=1S/C26H34N6O6S/c1-19-12-14-21(15-13-19)39(37,38)28-18-24(33)31-17-7-11-23(31)25(34)29-22(10-5-6-16-27)26(35)32(30-36)20-8-3-2-4-9-20/h2-4,8-9,12-15,22-23,28H,5-7,10-11,16-18,27H2,1H3,(H,29,34)/p+1/t22-,23-/m0/s1.

What are the key properties of (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium?

(N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium has a molecular weight of 559.67 g/mol, XLogP of -0.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium is sourced from PubChem (CID 173236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).