2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C41H50N4O15 — CID 137360842

IUPAC2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIInChI=1S/C41H50N4O15/c1-6-8-9-10-27(31(7-2)45(22-46)60-41(56)26-14-12-25(57-5)18-29(26)23(3)4)37(51)42-21-43-39(53)33-16-15-32(59-33)24-11-13-28(34(17-24)58-20-36(49)50)38(52)44-30(40(54)55)19-35(47)48/h11-18,22-23,27,30-31H,6-10,19-21H2,1-5H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t27?,30?,31-/m1/s1
InChIKeyQANISBTUIXWIKD-WHAJWGSNSA-N
MW838.86 g/mol
LogP4.21
Rot. Bonds25

About 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137360842) has the molecular formula C41H50N4O15 and a molecular weight of 838.86 g/mol. Its IUPAC name is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
PubChem CID137360842
Molecular FormulaC41H50N4O15
Molecular Weight838.86 g/mol
Exact Mass838.33
IUPAC Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIInChI=1S/C41H50N4O15/c1-6-8-9-10-27(31(7-2)45(22-46)60-41(56)26-14-12-25(57-5)18-29(26)23(3)4)37(51)42-21-43-39(53)33-16-15-32(59-33)24-11-13-28(34(17-24)58-20-36(49)50)38(52)44-30(40(54)55)19-35(47)48/h11-18,22-23,27,30-31H,6-10,19-21H2,1-5H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t27?,30?,31-/m1/s1
InChIKeyQANISBTUIXWIKD-WHAJWGSNSA-N
XLogP4.21
TPSA277.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.86
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361367
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-methylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361232
(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360730
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360733
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361763
2-[[2-(carboxymethoxy)-4-[5-[[2-[1-[formyl-[2-methyl-4-(morpholin-4-ylmethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361200
2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361452
2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360940
2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
CID 145228066
2-[[4-[5-[[2-[1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
CID 137361756
2-[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 123520750
azane;(2S)-2-[[2-(carboxymethoxy)-4-[5-[[[(2R)-2-[(1R)-1-[formyl-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 155543938

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137360842) is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C.
What is the InChIKey of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is QANISBTUIXWIKD-WHAJWGSNSA-N. The full InChI is InChI=1S/C41H50N4O15/c1-6-8-9-10-27(31(7-2)45(22-46)60-41(56)26-14-12-25(57-5)18-29(26)23(3)4)37(51)42-21-43-39(53)33-16-15-32(59-33)24-11-13-28(34(17-24)58-20-36(49)50)38(52)44-30(40(54)55)19-35(47)48/h11-18,22-23,27,30-31H,6-10,19-21H2,1-5H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t27?,30?,31-/m1/s1.
What are the key properties of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 838.86 g/mol, XLogP of 4.21, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137360842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).