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

C43H53N5O15 — CID 137361200

About 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

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 (PubChem CID 137361200) has the molecular formula C43H53N5O15 and a molecular weight of 879.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137361200
• Molecular Formula: C43H53N5O15
• Molecular Weight: 879.92 g/mol
• Exact Mass: 879.35
• IUPAC Name: 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
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
• InChI: InChI=1S/C43H53N5O15/c1-4-6-7-8-30(33(5-2)48(25-49)63-43(59)29-11-9-27(19-26(29)3)22-47-15-17-60-18-16-47)39(54)44-24-45-41(56)35-14-13-34(62-35)28-10-12-31(36(20-28)61-23-38(52)53)40(55)46-32(42(57)58)21-37(50)51/h9-14,19-20,25,30,32-33H,4-8,15-18,21-24H2,1-3H3,(H,44,54)(H,45,56)(H,46,55)(H,50,51)(H,52,53)(H,57,58)
• InChIKey: PVWALIIZFWUSOA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 280.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.92
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)C(CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C.

What is the InChIKey of 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?

The InChIKey is PVWALIIZFWUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N5O15/c1-4-6-7-8-30(33(5-2)48(25-49)63-43(59)29-11-9-27(19-26(29)3)22-47-15-17-60-18-16-47)39(54)44-24-45-41(56)35-14-13-34(62-35)28-10-12-31(36(20-28)61-23-38(52)53)40(55)46-32(42(57)58)21-37(50)51/h9-14,19-20,25,30,32-33H,4-8,15-18,21-24H2,1-3H3,(H,44,54)(H,45,56)(H,46,55)(H,50,51)(H,52,53)(H,57,58).

What are the key properties of 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?

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 has a molecular weight of 879.92 g/mol, XLogP of 3.22, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137361200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).