2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C41H51N5O12 — CID 137361767

IUPAC2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C41H51N5O12/c1-4-7-8-14-29(32(5-2)46(25-47)58-41(55)27-12-11-13-28(21-27)45-19-9-10-20-45)37(50)42-24-43-39(52)34-18-17-33(57-34)26-15-16-30(35(22-26)56-6-3)38(51)44-31(40(53)54)23-36(48)49/h11-13,15-18,21-22,25,29,31-32H,4-10,14,19-20,23-24H2,1-3H3,(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54)/t29?,31?,32-/m1/s1
InChIKeyKOFMBBVYAJNDCC-GFYZXZBBSA-N
MW805.88 g/mol
LogP4.61
Rot. Bonds23

About 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137361767) has the molecular formula C41H51N5O12 and a molecular weight of 805.88 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
PubChem CID137361767
Molecular FormulaC41H51N5O12
Molecular Weight805.88 g/mol
Exact Mass805.35
IUPAC Name2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1
InChIInChI=1S/C41H51N5O12/c1-4-7-8-14-29(32(5-2)46(25-47)58-41(55)27-12-11-13-28(21-27)45-19-9-10-20-45)37(50)42-24-43-39(52)34-18-17-33(57-34)26-15-16-30(35(22-26)56-6-3)38(51)44-31(40(53)54)23-36(48)49/h11-13,15-18,21-22,25,29,31-32H,4-10,14,19-20,23-24H2,1-3H3,(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54)/t29?,31?,32-/m1/s1
InChIKeyKOFMBBVYAJNDCC-GFYZXZBBSA-N
XLogP4.61
TPSA234.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.88
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 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) is 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)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-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccc(N2CCCC2)c1.
What is the InChIKey of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is KOFMBBVYAJNDCC-GFYZXZBBSA-N. The full InChI is InChI=1S/C41H51N5O12/c1-4-7-8-14-29(32(5-2)46(25-47)58-41(55)27-12-11-13-28(21-27)45-19-9-10-20-45)37(50)42-24-43-39(52)34-18-17-33(57-34)26-15-16-30(35(22-26)56-6-3)38(51)44-31(40(53)54)23-36(48)49/h11-13,15-18,21-22,25,29,31-32H,4-10,14,19-20,23-24H2,1-3H3,(H,42,50)(H,43,52)(H,44,51)(H,48,49)(H,53,54)/t29?,31?,32-/m1/s1.
What are the key properties of 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 805.88 g/mol, XLogP of 4.61, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).