(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

C38H40N4O7S — CID 135742656

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (PubChem CID 135742656) has the molecular formula C38H40N4O7S and a molecular weight of 696.83 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
• PubChem CID: 135742656
• Molecular Formula: C38H40N4O7S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.26
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C38H40N4O7S/c1-21-22(2)34(23(3)30-19-38(4,5)49-33(21)30)50(46,47)42-36(39)40-25-16-14-24(15-17-25)18-32(35(43)44)41-37(45)48-20-31-28-12-8-6-10-26(28)27-11-7-9-13-29(27)31/h6-17,31-32H,18-20H2,1-5H3,(H,41,45)(H,43,44)(H3,39,40,42)/t32-/m0/s1
• InChIKey: VKPRKYAPPDOYQL-YTTGMZPUSA-N
• XLogP: 5.98
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid (CID 135742656) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is Cc1c(C)c(S(=O)(=O)N=C(N)Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

The InChIKey is VKPRKYAPPDOYQL-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H40N4O7S/c1-21-22(2)34(23(3)30-19-38(4,5)49-33(21)30)50(46,47)42-36(39)40-25-16-14-24(15-17-25)18-32(35(43)44)41-37(45)48-20-31-28-12-8-6-10-26(28)27-11-7-9-13-29(27)31/h6-17,31-32H,18-20H2,1-5H3,(H,41,45)(H,43,44)(H3,39,40,42)/t32-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid has a molecular weight of 696.83 g/mol, XLogP of 5.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 135742656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).