(3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid

C35H51N11O10S2 — CID 102391831

About (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid

(3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid (PubChem CID 102391831) has the molecular formula C35H51N11O10S2 and a molecular weight of 849.99 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid
• PubChem CID: 102391831
• Molecular Formula: C35H51N11O10S2
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.33
• IUPAC Name: (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid
• SMILES: C#CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@H](CCSC)NC(=O)CN=[N+]=[N-]
• InChI: InChI=1S/C35H51N11O10S2/c1-8-12-38-32(52)25(15-28(49)50)43-26(47)17-40-31(51)23(44-33(53)24(11-14-57-7)42-27(48)18-41-46-37)10-9-13-39-34(36)45-58(54,55)30-20(3)19(2)29-22(21(30)4)16-35(5,6)56-29/h1,23-25H,9-18H2,2-7H3,(H,38,52)(H,40,51)(H,42,48)(H,43,47)(H,44,53)(H,49,50)(H3,36,39,45)/t23-,24-,25-/m0/s1
• InChIKey: GDPZTNMHHBFGEE-SDHOMARFSA-N
• XLogP: -0.44
• TPSA: 325.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid (CID 102391831) is (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid is C#CCNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)[C@H](CCSC)NC(=O)CN=[N+]=[N-].

What is the InChIKey of (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid?

The InChIKey is GDPZTNMHHBFGEE-SDHOMARFSA-N. The full InChI is InChI=1S/C35H51N11O10S2/c1-8-12-38-32(52)25(15-28(49)50)43-26(47)17-40-31(51)23(44-33(53)24(11-14-57-7)42-27(48)18-41-46-37)10-9-13-39-34(36)45-58(54,55)30-20(3)19(2)29-22(21(30)4)16-35(5,6)56-29/h1,23-25H,9-18H2,2-7H3,(H,38,52)(H,40,51)(H,42,48)(H,43,47)(H,44,53)(H,49,50)(H3,36,39,45)/t23-,24-,25-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid?

(3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid has a molecular weight of 849.99 g/mol, XLogP of -0.44, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[(2-azidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid is sourced from PubChem (CID 102391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).