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

C34H48N12O11S — CID 102391835

About (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid (PubChem CID 102391835) has the molecular formula C34H48N12O11S and a molecular weight of 832.90 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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid
• PubChem CID: 102391835
• Molecular Formula: C34H48N12O11S
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.33
• IUPAC Name: (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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)CNC(=O)CNC(=O)CN=[N+]=[N-]
• InChI: InChI=1S/C34H48N12O11S/c1-7-10-37-32(54)23(12-28(51)52)44-27(50)16-41-31(53)22(43-26(49)15-40-24(47)14-39-25(48)17-42-46-36)9-8-11-38-33(35)45-58(55,56)30-19(3)18(2)29-21(20(30)4)13-34(5,6)57-29/h1,22-23H,8-17H2,2-6H3,(H,37,54)(H,39,48)(H,40,47)(H,41,53)(H,43,49)(H,44,50)(H,51,52)(H3,35,38,45)/t22-,23-/m0/s1
• InChIKey: YOERIOCZLXOMOL-GOTSBHOMSA-N
• XLogP: -2.45
• TPSA: 354.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	9
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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid (CID 102391835) is (3S)-3-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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)CNC(=O)CNC(=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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid?

The InChIKey is YOERIOCZLXOMOL-GOTSBHOMSA-N. The full InChI is InChI=1S/C34H48N12O11S/c1-7-10-37-32(54)23(12-28(51)52)44-27(50)16-41-31(53)22(43-26(49)15-40-24(47)14-39-25(48)17-42-46-36)9-8-11-38-33(35)45-58(55,56)30-19(3)18(2)29-21(20(30)4)13-34(5,6)57-29/h1,22-23H,8-17H2,2-6H3,(H,37,54)(H,39,48)(H,40,47)(H,41,53)(H,43,49)(H,44,50)(H,51,52)(H3,35,38,45)/t22-,23-/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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid has a molecular weight of 832.90 g/mol, XLogP of -2.45, 21 rotatable bonds, 9 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-[[2-[[2-[(2-azidoacetyl)amino]acetyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoic acid is sourced from PubChem (CID 102391835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).