4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C33H38N4O15P2 — CID 154976091

About 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 154976091) has the molecular formula C33H38N4O15P2 and a molecular weight of 792.63 g/mol. Its IUPAC name is 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 154976091
• Molecular Formula: C33H38N4O15P2
• Molecular Weight: 792.63 g/mol
• Exact Mass: 792.18
• IUPAC Name: 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: NCCC(=O)NC(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C33H38N4O15P2/c34-12-10-28(40)37-25(31(42)36-14-11-33(45,53(46,47)48)54(49,50)51)3-1-2-13-35-30(41)18-4-7-21(32(43)44)24(15-18)29-22-8-5-19(38)16-26(22)52-27-17-20(39)6-9-23(27)29/h4-9,15-17,25,38,45H,1-3,10-14,34H2,(H,35,41)(H,36,42)(H,37,40)(H,43,44)(H2,46,47,48)(H2,49,50,51)
• InChIKey: MZILNFVPYPWKMP-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 336.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.63
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 154976091) is 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCCC(=O)NC(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is MZILNFVPYPWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O15P2/c34-12-10-28(40)37-25(31(42)36-14-11-33(45,53(46,47)48)54(49,50)51)3-1-2-13-35-30(41)18-4-7-21(32(43)44)24(15-18)29-22-8-5-19(38)16-26(22)52-27-17-20(39)6-9-23(27)29/h4-9,15-17,25,38,45H,1-3,10-14,34H2,(H,35,41)(H,36,42)(H,37,40)(H,43,44)(H2,46,47,48)(H2,49,50,51).

What are the key properties of 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 792.63 g/mol, XLogP of 1.21, 17 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-aminopropanoylamino)-6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 154976091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).