[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate

C36H43FN11O9P — CID 156883372

About [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate

[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate (PubChem CID 156883372) has the molecular formula C36H43FN11O9P and a molecular weight of 823.78 g/mol. Its IUPAC name is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate
• PubChem CID: 156883372
• Molecular Formula: C36H43FN11O9P
• Molecular Weight: 823.78 g/mol
• Exact Mass: 823.30
• IUPAC Name: [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate
• SMILES: CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C36H43FN11O9P/c1-18(2)30(39)35(51)46-28(5-4-10-42-36(41)52)34(50)45-22-8-6-20(7-9-22)16-55-58(53,54)56-17-48-15-21(13-44-48)25-14-43-31(29-32(25)57-47-33(29)40)24-11-23(19(3)49)27(38)12-26(24)37/h6-9,11-15,18,28,30H,4-5,10,16-17,38-39H2,1-3H3,(H2,40,47)(H,45,50)(H,46,51)(H,53,54)(H3,41,42,52)/t28-,30-/m0/s1
• InChIKey: HGRVFRFFQRZNOL-JDXGNMNLSA-N
• XLogP: 3.41
• TPSA: 320.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.78
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate?

The IUPAC name of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate (CID 156883372) is [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate.

What is the SMILES notation for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate?

The canonical SMILES for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate is CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc4)c3)c3onc(N)c23)c(F)cc1N.

What is the InChIKey of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate?

The InChIKey is HGRVFRFFQRZNOL-JDXGNMNLSA-N. The full InChI is InChI=1S/C36H43FN11O9P/c1-18(2)30(39)35(51)46-28(5-4-10-42-36(41)52)34(50)45-22-8-6-20(7-9-22)16-55-58(53,54)56-17-48-15-21(13-44-48)25-14-43-31(29-32(25)57-47-33(29)40)24-11-23(19(3)49)27(38)12-26(24)37/h6-9,11-15,18,28,30H,4-5,10,16-17,38-39H2,1-3H3,(H2,40,47)(H,45,50)(H,46,51)(H,53,54)(H3,41,42,52)/t28-,30-/m0/s1.

What are the key properties of [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate?

[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate has a molecular weight of 823.78 g/mol, XLogP of 3.41, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen phosphate is sourced from PubChem (CID 156883372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).