(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid

C53H52N4O7S — CID 167164207

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid (PubChem CID 167164207) has the molecular formula C53H52N4O7S and a molecular weight of 889.09 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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid
• PubChem CID: 167164207
• Molecular Formula: C53H52N4O7S
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.36
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(=N/C2c3ccccc3CCc3ccccc32)Nc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C53H52N4O7S/c1-31-32(2)49(33(3)44-29-53(4,5)64-48(31)44)65(61,62)57-51(56-47-38-16-8-6-14-35(38)24-25-36-15-7-9-17-39(36)47)54-37-26-22-34(23-27-37)28-46(50(58)59)55-52(60)63-30-45-42-20-12-10-18-40(42)41-19-11-13-21-43(41)45/h6-23,26-27,45-47H,24-25,28-30H2,1-5H3,(H,55,60)(H,58,59)(H2,54,56,57)/t46-/m0/s1
• InChIKey: WGFXJXUHONGYIY-DXQCBLCSSA-N
• XLogP: 9.49
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid (CID 167164207) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid is Cc1c(C)c(S(=O)(=O)N/C(=N/C2c3ccccc3CCc3ccccc32)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid?

The InChIKey is WGFXJXUHONGYIY-DXQCBLCSSA-N. The full InChI is InChI=1S/C53H52N4O7S/c1-31-32(2)49(33(3)44-29-53(4,5)64-48(31)44)65(61,62)57-51(56-47-38-16-8-6-14-35(38)24-25-36-15-7-9-17-39(36)47)54-37-26-22-34(23-27-37)28-46(50(58)59)55-52(60)63-30-45-42-20-12-10-18-40(42)41-19-11-13-21-43(41)45/h6-23,26-27,45-47H,24-25,28-30H2,1-5H3,(H,55,60)(H,58,59)(H2,54,56,57)/t46-/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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid has a molecular weight of 889.09 g/mol, XLogP of 9.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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]-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)carbamimidoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 167164207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).