(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]-3-(1H-imidazol-5-yl)propanoic acid

C40H47N7O8S — CID 175898038

About (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]-3-(1H-imidazol-5-yl)propanoic acid

(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]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 175898038) has the molecular formula C40H47N7O8S and a molecular weight of 785.92 g/mol. Its IUPAC name is (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]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (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]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 175898038
• Molecular Formula: C40H47N7O8S
• Molecular Weight: 785.92 g/mol
• Exact Mass: 785.32
• IUPAC Name: (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]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C40H47N7O8S/c1-22-23(2)35(24(3)30-18-40(4,5)55-34(22)30)56(52,53)47-38(41)43-16-10-15-32(36(48)45-33(37(49)50)17-25-19-42-21-44-25)46-39(51)54-20-31-28-13-8-6-11-26(28)27-12-7-9-14-29(27)31/h6-9,11-14,19,21,31-33H,10,15-18,20H2,1-5H3,(H,42,44)(H,45,48)(H,46,51)(H,49,50)(H3,41,43,47)/t32-,33-/m0/s1
• InChIKey: XKDWWMZYXNJRFE-LQJZCPKCSA-N
• XLogP: 4.14
• TPSA: 227.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-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]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (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]-3-(1H-imidazol-5-yl)propanoic acid (CID 175898038) is (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]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (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]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (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]-3-(1H-imidazol-5-yl)propanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (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]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is XKDWWMZYXNJRFE-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H47N7O8S/c1-22-23(2)35(24(3)30-18-40(4,5)55-34(22)30)56(52,53)47-38(41)43-16-10-15-32(36(48)45-33(37(49)50)17-25-19-42-21-44-25)46-39(51)54-20-31-28-13-8-6-11-26(28)27-12-7-9-14-29(27)31/h6-9,11-14,19,21,31-33H,10,15-18,20H2,1-5H3,(H,42,44)(H,45,48)(H,46,51)(H,49,50)(H3,41,43,47)/t32-,33-/m0/s1.

What are the key properties of (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]-3-(1H-imidazol-5-yl)propanoic acid?

(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]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 785.92 g/mol, XLogP of 4.14, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 175898038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).