(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

C33H49ClFN6O15P — CID 90447363

About (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (PubChem CID 90447363) has the molecular formula C33H49ClFN6O15P and a molecular weight of 855.21 g/mol. Its IUPAC name is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• PubChem CID: 90447363
• Molecular Formula: C33H49ClFN6O15P
• Molecular Weight: 855.21 g/mol
• Exact Mass: 854.27
• IUPAC Name: (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)c1cnc(F)c(Cl)c1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H49ClFN6O15P/c34-21-18-20(19-38-29(21)35)30(47)37-16-6-1-3-9-25(42)36-15-5-2-4-10-26(43)40-23(32(50)51)11-13-27(44)39-22(31(48)49)8-7-17-56-57(54,55)41-24(33(52)53)12-14-28(45)46/h18-19,22-24H,1-17H2,(H,36,42)(H,37,47)(H,39,44)(H,40,43)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H2,41,54,55)/t22-,23-,24-/m0/s1
• InChIKey: RZUOEFYKQQUWSY-HJOGWXRNSA-N
• XLogP: 1.56
• TPSA: 337.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.21
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid (CID 90447363) is (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is O=C(O)CC[C@H](NP(=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)c1cnc(F)c(Cl)c1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

The InChIKey is RZUOEFYKQQUWSY-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H49ClFN6O15P/c34-21-18-20(19-38-29(21)35)30(47)37-16-6-1-3-9-25(42)36-15-5-2-4-10-26(43)40-23(32(50)51)11-13-27(44)39-22(31(48)49)8-7-17-56-57(54,55)41-24(33(52)53)12-14-28(45)46/h18-19,22-24H,1-17H2,(H,36,42)(H,37,47)(H,39,44)(H,40,43)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H2,41,54,55)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid?

(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid has a molecular weight of 855.21 g/mol, XLogP of 1.56, 31 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid is sourced from PubChem (CID 90447363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).