1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid

C40H61N5O8S2 — CID 67451745

IUPAC1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)O)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C40H61N5O8S2/c1-22(2)29-19-30(23(3)4)36(31(20-29)24(5)6)55(51,52)43-33(37(46)45-17-14-28(15-18-45)38(47)48)13-12-16-42-39(41)44-54(49,50)35-26(8)25(7)34-32(27(35)9)21-40(10,11)53-34/h19-20,22-24,28,33,43H,12-18,21H2,1-11H3,(H,47,48)(H3,41,42,44)
InChIKeyMDQNKTZWGCHVMY-UHFFFAOYSA-N
MW804.09 g/mol
LogP5.74
Rot. Bonds14

About 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid

1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid (PubChem CID 67451745) has the molecular formula C40H61N5O8S2 and a molecular weight of 804.09 g/mol. Its IUPAC name is 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid
PubChem CID67451745
Molecular FormulaC40H61N5O8S2
Molecular Weight804.09 g/mol
Exact Mass803.40
IUPAC Name1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)O)CC2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C40H61N5O8S2/c1-22(2)29-19-30(23(3)4)36(31(20-29)24(5)6)55(51,52)43-33(37(46)45-17-14-28(15-18-45)38(47)48)13-12-16-42-39(41)44-54(49,50)35-26(8)25(7)34-32(27(35)9)21-40(10,11)53-34/h19-20,22-24,28,33,43H,12-18,21H2,1-11H3,(H,47,48)(H3,41,42,44)
InChIKeyMDQNKTZWGCHVMY-UHFFFAOYSA-N
XLogP5.74
TPSA197.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.09
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid (CID 67451745) is 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCC(C(=O)O)CC2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid?
The InChIKey is MDQNKTZWGCHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N5O8S2/c1-22(2)29-19-30(23(3)4)36(31(20-29)24(5)6)55(51,52)43-33(37(46)45-17-14-28(15-18-45)38(47)48)13-12-16-42-39(41)44-54(49,50)35-26(8)25(7)34-32(27(35)9)21-40(10,11)53-34/h19-20,22-24,28,33,43H,12-18,21H2,1-11H3,(H,47,48)(H3,41,42,44).
What are the key properties of 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid?
1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid has a molecular weight of 804.09 g/mol, XLogP of 5.74, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67451745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).