ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate

C39H58N8O13S2 — CID 87246456

About ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate (PubChem CID 87246456) has the molecular formula C39H58N8O13S2 and a molecular weight of 911.07 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate
• PubChem CID: 87246456
• Molecular Formula: C39H58N8O13S2
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.36
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate
• SMILES: CCOC(=O)CNCC(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H58N8O13S2/c1-11-58-32(49)21-41-20-30(48)28(22-46(10)62(56,57)31-17-13-12-16-29(31)47(52)53)43-35(50)27(44-37(51)60-38(5,6)7)15-14-18-42-36(40)45-61(54,55)34-24(3)23(2)33-26(25(34)4)19-39(8,9)59-33/h12-13,16-17,27-28,41H,11,14-15,18-22H2,1-10H3,(H,43,50)(H,44,51)(H3,40,42,45)/t27-,28-/m0/s1
• InChIKey: QRJYYDQZUCIUOZ-NSOVKSMOSA-N
• XLogP: 2.03
• TPSA: 297.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate (CID 87246456) is ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate is CCOC(=O)CNCC(=O)[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate?

The InChIKey is QRJYYDQZUCIUOZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H58N8O13S2/c1-11-58-32(49)21-41-20-30(48)28(22-46(10)62(56,57)31-17-13-12-16-29(31)47(52)53)43-35(50)27(44-37(51)60-38(5,6)7)15-14-18-42-36(40)45-61(54,55)34-24(3)23(2)33-26(25(34)4)19-39(8,9)59-33/h12-13,16-17,27-28,41H,11,14-15,18-22H2,1-10H3,(H,43,50)(H,44,51)(H3,40,42,45)/t27-,28-/m0/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate has a molecular weight of 911.07 g/mol, XLogP of 2.03, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxobutyl]amino]acetate is sourced from PubChem (CID 87246456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).