(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid

C67H91N11O16S2 — CID 175965934

About (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 175965934) has the molecular formula C67H91N11O16S2 and a molecular weight of 1370.66 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 175965934
• Molecular Formula: C67H91N11O16S2
• Molecular Weight: 1370.66 g/mol
• Exact Mass: 1369.61
• IUPAC Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C67H91N11O16S2/c1-34-36(3)55(38(5)46-31-66(12,13)93-53(34)46)95(87,88)77-62(68)70-28-20-26-49(76-64(86)91-33-48-44-24-18-16-22-42(44)43-23-17-19-25-45(43)48)59(82)72-41(8)58(81)75-51(30-52(79)92-65(9,10)11)60(83)73-40(7)57(80)74-50(61(84)85)27-21-29-71-63(69)78-96(89,90)56-37(4)35(2)54-47(39(56)6)32-67(14,15)94-54/h16-19,22-25,40-41,48-51H,20-21,26-33H2,1-15H3,(H,72,82)(H,73,83)(H,74,80)(H,75,81)(H,76,86)(H,84,85)(H3,68,70,77)(H3,69,71,78)/t40-,41-,49-,50-,51-/m0/s1
• InChIKey: IDZGDJCVDWFWPQ-LHHCXMDDSA-N
• XLogP: 5.11
• TPSA: 405.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid (CID 175965934) is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is IDZGDJCVDWFWPQ-LHHCXMDDSA-N. The full InChI is InChI=1S/C67H91N11O16S2/c1-34-36(3)55(38(5)46-31-66(12,13)93-53(34)46)95(87,88)77-62(68)70-28-20-26-49(76-64(86)91-33-48-44-24-18-16-22-42(44)43-23-17-19-25-45(43)48)59(82)72-41(8)58(81)75-51(30-52(79)92-65(9,10)11)60(83)73-40(7)57(80)74-50(61(84)85)27-21-29-71-63(69)78-96(89,90)56-37(4)35(2)54-47(39(56)6)32-67(14,15)94-54/h16-19,22-25,40-41,48-51H,20-21,26-33H2,1-15H3,(H,72,82)(H,73,83)(H,74,80)(H,75,81)(H,76,86)(H,84,85)(H3,68,70,77)(H3,69,71,78)/t40-,41-,49-,50-,51-/m0/s1.

What are the key properties of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 1370.66 g/mol, XLogP of 5.11, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 175965934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).