(2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C51H56N4O7S — CID 170546850

About (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 170546850) has the molecular formula C51H56N4O7S and a molecular weight of 870.10 g/mol. Its IUPAC name is (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 170546850
• Molecular Formula: C51H56N4O7S
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.39
• IUPAC Name: (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: [2H]CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)/C(=N\C1c2ccccc2CCc2ccccc21)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
• InChI: InChI=1S/C51H56N4O7S/c1-31-32(2)47(33(3)42-29-51(4,5)62-46(31)42)63(59,60)54-49(53-45-36-19-9-7-17-34(36)26-27-35-18-8-10-20-37(35)45)55(6)28-16-15-25-44(48(56)57)52-50(58)61-30-43-40-23-13-11-21-38(40)39-22-12-14-24-41(39)43/h7-14,17-24,43-45H,15-16,25-30H2,1-6H3,(H,52,58)(H,53,54)(H,56,57)/t44-/m0/s1/i6D
• InChIKey: VNALLSZWSBHHOG-SDHRIVNQSA-N
• XLogP: 8.94
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.10
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 170546850) is (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is [2H]CN(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)/C(=N\C1c2ccccc2CCc2ccccc21)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.

What is the InChIKey of (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The InChIKey is VNALLSZWSBHHOG-SDHRIVNQSA-N. The full InChI is InChI=1S/C51H56N4O7S/c1-31-32(2)47(33(3)42-29-51(4,5)62-46(31)42)63(59,60)54-49(53-45-36-19-9-7-17-34(36)26-27-35-18-8-10-20-37(35)45)55(6)28-16-15-25-44(48(56)57)52-50(58)61-30-43-40-23-13-11-21-38(40)39-22-12-14-24-41(39)43/h7-14,17-24,43-45H,15-16,25-30H2,1-6H3,(H,52,58)(H,53,54)(H,56,57)/t44-/m0/s1/i6D.

What are the key properties of (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

(2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 870.10 g/mol, XLogP of 8.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[deuteriomethyl-[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]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 170546850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).