(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid

C31H43N5O9S — CID 175879964

About (2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 175879964) has the molecular formula C31H43N5O9S and a molecular weight of 661.78 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 175879964
• Molecular Formula: C31H43N5O9S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.28
• IUPAC Name: (2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)OCc2ccccc2)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C31H43N5O9S/c1-18-19(2)26(20(3)22-15-31(4,5)45-25(18)22)46(42,43)35-29(32)33-14-10-13-24(27(38)34-23(16-37)28(39)40)36(6)30(41)44-17-21-11-8-7-9-12-21/h7-9,11-12,23-24,37H,10,13-17H2,1-6H3,(H,34,38)(H,39,40)(H3,32,33,35)/t23-,24-/m0/s1
• InChIKey: GAJDCGXFJFDRFB-ZEQRLZLVSA-N
• XLogP: 1.90
• TPSA: 209.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid (CID 175879964) is (2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N(C)C(=O)OCc2ccccc2)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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is GAJDCGXFJFDRFB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H43N5O9S/c1-18-19(2)26(20(3)22-15-31(4,5)45-25(18)22)46(42,43)35-29(32)33-14-10-13-24(27(38)34-23(16-37)28(39)40)36(6)30(41)44-17-21-11-8-7-9-12-21/h7-9,11-12,23-24,37H,10,13-17H2,1-6H3,(H,34,38)(H,39,40)(H3,32,33,35)/t23-,24-/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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 661.78 g/mol, XLogP of 1.90, 13 rotatable bonds, 5 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-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175879964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).