2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C38H45N5O13 — CID 137361452

IUPAC2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N=O)cc1C
InChIInChI=1S/C38H45N5O13/c1-5-8-9-10-26(29(6-2)43(21-44)56-38(52)25-14-12-24(42-53)17-22(25)4)34(47)39-20-40-36(49)31-16-15-30(55-31)23-11-13-27(32(18-23)54-7-3)35(48)41-28(37(50)51)19-33(45)46/h11-18,21,26,28-29H,5-10,19-20H2,1-4H3,(H,39,47)(H,40,49)(H,41,48)(H,45,46)(H,50,51)/t26?,28?,29-/m1/s1
InChIKeyKXYIFHLPMGLBBV-UYTNTSMZSA-N
MW779.80 g/mol
LogP4.72
Rot. Bonds23

About 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137361452) has the molecular formula C38H45N5O13 and a molecular weight of 779.80 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
PubChem CID137361452
Molecular FormulaC38H45N5O13
Molecular Weight779.80 g/mol
Exact Mass779.30
IUPAC Name2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N=O)cc1C
InChIInChI=1S/C38H45N5O13/c1-5-8-9-10-26(29(6-2)43(21-44)56-38(52)25-14-12-24(42-53)17-22(25)4)34(47)39-20-40-36(49)31-16-15-30(55-31)23-11-13-27(32(18-23)54-7-3)35(48)41-28(37(50)51)19-33(45)46/h11-18,21,26,28-29H,5-10,19-20H2,1-4H3,(H,39,47)(H,40,49)(H,41,48)(H,45,46)(H,50,51)/t26?,28?,29-/m1/s1
InChIKeyKXYIFHLPMGLBBV-UYTNTSMZSA-N
XLogP4.72
TPSA260.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.80
LogP ≤ 54.72
H-Bond Donors ≤ 55
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'}

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Related Compounds

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
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-ethoxy-4-[5-[[2-[(1R)-1-[formyl-[4-(trifluoromethyl)benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360940
2-[[2-ethoxy-4-[5-[[2-[1-[formyl-(4-pyrazol-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360947
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-[[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
2-[[2-ethoxy-4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 123520750
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-(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-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137360733
(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-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
CID 137361767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 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) is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N=O)cc1C.
What is the InChIKey of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is KXYIFHLPMGLBBV-UYTNTSMZSA-N. The full InChI is InChI=1S/C38H45N5O13/c1-5-8-9-10-26(29(6-2)43(21-44)56-38(52)25-14-12-24(42-53)17-22(25)4)34(47)39-20-40-36(49)31-16-15-30(55-31)23-11-13-27(32(18-23)54-7-3)35(48)41-28(37(50)51)19-33(45)46/h11-18,21,26,28-29H,5-10,19-20H2,1-4H3,(H,39,47)(H,40,49)(H,41,48)(H,45,46)(H,50,51)/t26?,28?,29-/m1/s1.
What are the key properties of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 779.80 g/mol, XLogP of 4.72, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(2-methyl-4-nitrosobenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).