dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate

C54H62ClFN5O12P — CID 146233712

About dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate

dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate (PubChem CID 146233712) has the molecular formula C54H62ClFN5O12P and a molecular weight of 1058.54 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate
• PubChem CID: 146233712
• Molecular Formula: C54H62ClFN5O12P
• Molecular Weight: 1058.54 g/mol
• Exact Mass: 1057.38
• IUPAC Name: dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate
• SMILES: O=C(CC[C@H](NC(=O)CCCCCNC(=O)c1cnc(F)c(Cl)c1)C(=O)OCc1ccccc1)NCCCCOP(=O)(N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C54H62ClFN5O12P/c55-45-34-44(35-59-51(45)56)52(65)58-32-15-5-14-26-49(63)60-46(53(66)70-37-41-20-8-2-9-21-41)27-29-48(62)57-31-16-17-33-72-74(68,73-39-43-24-12-4-13-25-43)61-47(54(67)71-38-42-22-10-3-11-23-42)28-30-50(64)69-36-40-18-6-1-7-19-40/h1-4,6-13,18-25,34-35,46-47H,5,14-17,26-33,36-39H2,(H,57,62)(H,58,65)(H,60,63)(H,61,68)/t46-,47-,74?/m0/s1
• InChIKey: QZUAYZUQKMYJAC-RSFCWACISA-N
• XLogP: 8.64
• TPSA: 226.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.54
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate (CID 146233712) is dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate is O=C(CC[C@H](NC(=O)CCCCCNC(=O)c1cnc(F)c(Cl)c1)C(=O)OCc1ccccc1)NCCCCOP(=O)(N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate?

The InChIKey is QZUAYZUQKMYJAC-RSFCWACISA-N. The full InChI is InChI=1S/C54H62ClFN5O12P/c55-45-34-44(35-59-51(45)56)52(65)58-32-15-5-14-26-49(63)60-46(53(66)70-37-41-20-8-2-9-21-41)27-29-48(62)57-31-16-17-33-72-74(68,73-39-43-24-12-4-13-25-43)61-47(54(67)71-38-42-22-10-3-11-23-42)28-30-50(64)69-36-40-18-6-1-7-19-40/h1-4,6-13,18-25,34-35,46-47H,5,14-17,26-33,36-39H2,(H,57,62)(H,58,65)(H,60,63)(H,61,68)/t46-,47-,74?/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate?

dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate has a molecular weight of 1058.54 g/mol, XLogP of 8.64, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate is sourced from PubChem (CID 146233712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).