2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C41H44N4O14 — CID 137360733

IUPAC2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]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)c1cccc2ccccc12
InChIInChI=1S/C41H44N4O14/c1-3-5-6-13-28(31(4-2)45(23-46)59-41(56)27-14-9-11-24-10-7-8-12-26(24)27)37(51)42-22-43-39(53)33-18-17-32(58-33)25-15-16-29(34(19-25)57-21-36(49)50)38(52)44-30(40(54)55)20-35(47)48/h7-12,14-19,23,28,30-31H,3-6,13,20-22H2,1-2H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t28?,30?,31-/m1/s1
InChIKeyGMSKZWIOWPVOPK-PTZYMRNMSA-N
MW816.82 g/mol
LogP4.23
Rot. Bonds23

About 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137360733) has the molecular formula C41H44N4O14 and a molecular weight of 816.82 g/mol. Its IUPAC name is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
PubChem CID137360733
Molecular FormulaC41H44N4O14
Molecular Weight816.82 g/mol
Exact Mass816.29
IUPAC Name2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]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)c1cccc2ccccc12
InChIInChI=1S/C41H44N4O14/c1-3-5-6-13-28(31(4-2)45(23-46)59-41(56)27-14-9-11-24-10-7-8-12-26(24)27)37(51)42-22-43-39(53)33-18-17-32(58-33)25-15-16-29(34(19-25)57-21-36(49)50)38(52)44-30(40(54)55)20-35(47)48/h7-12,14-19,23,28,30-31H,3-6,13,20-22H2,1-2H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t28?,30?,31-/m1/s1
InChIKeyGMSKZWIOWPVOPK-PTZYMRNMSA-N
XLogP4.23
TPSA268.18 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.82
LogP ≤ 54.23
H-Bond Donors ≤ 56
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-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The IUPAC name of 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) is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]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(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]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)c1cccc2ccccc12.
What is the InChIKey of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
The InChIKey is GMSKZWIOWPVOPK-PTZYMRNMSA-N. The full InChI is InChI=1S/C41H44N4O14/c1-3-5-6-13-28(31(4-2)45(23-46)59-41(56)27-14-9-11-24-10-7-8-12-26(24)27)37(51)42-22-43-39(53)33-18-17-32(58-33)25-15-16-29(34(19-25)57-21-36(49)50)38(52)44-30(40(54)55)20-35(47)48/h7-12,14-19,23,28,30-31H,3-6,13,20-22H2,1-2H3,(H,42,51)(H,43,53)(H,44,52)(H,47,48)(H,49,50)(H,54,55)/t28?,30?,31-/m1/s1.
What are the key properties of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?
2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 816.82 g/mol, XLogP of 4.23, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(naphthalene-1-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137360733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).