(2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C20H28N8O7S — CID 58784441

About (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

(2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 58784441) has the molecular formula C20H28N8O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• PubChem CID: 58784441
• Molecular Formula: C20H28N8O7S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• SMILES: CCCC(=O)NCC(=O)N[C@@H](S)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])c2nonc12)C(N)=O
• InChI: InChI=1S/C20H28N8O7S/c1-2-5-14(29)23-10-15(30)25-20(36)19(32)24-12(18(21)31)6-3-4-9-22-11-7-8-13(28(33)34)17-16(11)26-35-27-17/h7-8,12,20,22,36H,2-6,9-10H2,1H3,(H2,21,31)(H,23,29)(H,24,32)(H,25,30)/t12-,20-/m0/s1
• InChIKey: CANKFCRVNVFHMK-YUNKPMOVSA-N
• XLogP: -0.03
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 58784441) is (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CCCC(=O)NCC(=O)N[C@@H](S)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])c2nonc12)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The InChIKey is CANKFCRVNVFHMK-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H28N8O7S/c1-2-5-14(29)23-10-15(30)25-20(36)19(32)24-12(18(21)31)6-3-4-9-22-11-7-8-13(28(33)34)17-16(11)26-35-27-17/h7-8,12,20,22,36H,2-6,9-10H2,1H3,(H2,21,31)(H,23,29)(H,24,32)(H,25,30)/t12-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

(2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 524.56 g/mol, XLogP of -0.03, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-2-sulfanylacetyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 58784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).