2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid

C52H56N4O7S — CID 170328636

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid (PubChem CID 170328636) has the molecular formula C52H56N4O7S and a molecular weight of 881.11 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid
• PubChem CID: 170328636
• Molecular Formula: C52H56N4O7S
• Molecular Weight: 881.11 g/mol
• Exact Mass: 880.39
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(=N/C2c3ccccc3CCc3ccccc32)N2CCC(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)CC2)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C52H56N4O7S/c1-31-32(2)48(33(3)43-29-52(4,5)63-47(31)43)64(60,61)55-50(54-46-37-16-8-6-14-35(37)22-23-36-15-7-9-17-38(36)46)56-26-24-34(25-27-56)28-45(49(57)58)53-51(59)62-30-44-41-20-12-10-18-39(41)40-19-11-13-21-42(40)44/h6-21,34,44-46H,22-30H2,1-5H3,(H,53,59)(H,54,55)(H,57,58)
• InChIKey: WARGFWHRPQGBQP-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid (CID 170328636) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid is Cc1c(C)c(S(=O)(=O)N/C(=N/C2c3ccccc3CCc3ccccc32)N2CCC(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)CC2)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid?

The InChIKey is WARGFWHRPQGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N4O7S/c1-31-32(2)48(33(3)43-29-52(4,5)63-47(31)43)64(60,61)55-50(54-46-37-16-8-6-14-35(37)22-23-36-15-7-9-17-38(36)46)56-26-24-34(25-27-56)28-45(49(57)58)53-51(59)62-30-44-41-20-12-10-18-39(41)40-19-11-13-21-42(40)44/h6-21,34,44-46H,22-30H2,1-5H3,(H,53,59)(H,54,55)(H,57,58).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid has a molecular weight of 881.11 g/mol, XLogP of 8.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[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]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 170328636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).