(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C41H68N10O13S — CID 91827273

IUPAC(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C41H68N10O13S/c1-26-27(2)35(28(3)29-24-41(7,8)63-34(26)29)65(58,59)50-38(42)44-16-11-13-30(48-32(52)14-18-60-20-22-62-23-21-61-19-17-47-51-43)36(54)46-25-33(53)49-31(37(55)56)12-9-10-15-45-39(57)64-40(4,5)6/h30-31H,9-25H2,1-8H3,(H,45,57)(H,46,54)(H,48,52)(H,49,53)(H,55,56)(H3,42,44,50)/t30-,31-/m0/s1
InChIKeyAXAPPIGJLDABSL-CONSDPRKSA-N
MW941.12 g/mol
LogP2.31
Rot. Bonds29

About (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 91827273) has the molecular formula C41H68N10O13S and a molecular weight of 941.12 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID91827273
Molecular FormulaC41H68N10O13S
Molecular Weight941.12 g/mol
Exact Mass940.47
IUPAC Name(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C41H68N10O13S/c1-26-27(2)35(28(3)29-24-41(7,8)63-34(26)29)65(58,59)50-38(42)44-16-11-13-30(48-32(52)14-18-60-20-22-62-23-21-61-19-17-47-51-43)36(54)46-25-33(53)49-31(37(55)56)12-9-10-15-45-39(57)64-40(4,5)6/h30-31H,9-25H2,1-8H3,(H,45,57)(H,46,54)(H,48,52)(H,49,53)(H,55,56)(H3,42,44,50)/t30-,31-/m0/s1
InChIKeyAXAPPIGJLDABSL-CONSDPRKSA-N
XLogP2.31
TPSA333.16 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.12
LogP ≤ 52.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 91827273) is (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is AXAPPIGJLDABSL-CONSDPRKSA-N. The full InChI is InChI=1S/C41H68N10O13S/c1-26-27(2)35(28(3)29-24-41(7,8)63-34(26)29)65(58,59)50-38(42)44-16-11-13-30(48-32(52)14-18-60-20-22-62-23-21-61-19-17-47-51-43)36(54)46-25-33(53)49-31(37(55)56)12-9-10-15-45-39(57)64-40(4,5)6/h30-31H,9-25H2,1-8H3,(H,45,57)(H,46,54)(H,48,52)(H,49,53)(H,55,56)(H3,42,44,50)/t30-,31-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 941.12 g/mol, XLogP of 2.31, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]pentanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 91827273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).