2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid

C37H45N5O12 — CID 145228066

About 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid

2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid (PubChem CID 145228066) has the molecular formula C37H45N5O12 and a molecular weight of 751.79 g/mol. Its IUPAC name is 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
• PubChem CID: 145228066
• Molecular Formula: C37H45N5O12
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.31
• IUPAC Name: 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1cccc(N)c1
• InChI: InChI=1S/C37H45N5O12/c1-4-7-8-12-25(28(5-2)42(21-43)54-37(51)23-10-9-11-24(38)17-23)33(46)39-20-40-35(48)30-16-15-29(53-30)22-13-14-26(31(18-22)52-6-3)34(47)41-27(36(49)50)19-32(44)45/h9-11,13-18,21,25,27-28H,4-8,12,19-20,38H2,1-3H3,(H,39,46)(H,40,48)(H,41,47)(H,44,45)(H,49,50)/t25-,27?,28?/m1/s1
• InChIKey: KDDGIXPHNLLZBL-AJVXGCDVSA-N
• XLogP: 3.59
• TPSA: 256.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid (CID 145228066) is 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC)c2)o1)C(CC)N(C=O)OC(=O)c1cccc(N)c1.

What is the InChIKey of 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

The InChIKey is KDDGIXPHNLLZBL-AJVXGCDVSA-N. The full InChI is InChI=1S/C37H45N5O12/c1-4-7-8-12-25(28(5-2)42(21-43)54-37(51)23-10-9-11-24(38)17-23)33(46)39-20-40-35(48)30-16-15-29(53-30)22-13-14-26(31(18-22)52-6-3)34(47)41-27(36(49)50)19-32(44)45/h9-11,13-18,21,25,27-28H,4-8,12,19-20,38H2,1-3H3,(H,39,46)(H,40,48)(H,41,47)(H,44,45)(H,49,50)/t25-,27?,28?/m1/s1.

What are the key properties of 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid?

2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid has a molecular weight of 751.79 g/mol, XLogP of 3.59, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[[[(2R)-2-[1-[(3-aminobenzoyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioic acid is sourced from PubChem (CID 145228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).