4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide

C46H52FN13O9 — CID 156883362

About 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide

4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide (PubChem CID 156883362) has the molecular formula C46H52FN13O9 and a molecular weight of 950.00 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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide
• PubChem CID: 156883362
• Molecular Formula: C46H52FN13O9
• Molecular Weight: 950.00 g/mol
• Exact Mass: 949.40
• IUPAC Name: 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide
• SMILES: CC(=O)c1cc(-c2ncc(-c3cnn(C(=O)NCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C46H52FN13O9/c1-24(2)39(57-35(62)9-5-4-6-17-59-36(63)14-15-37(59)64)44(66)56-34(8-7-16-51-45(50)67)43(65)55-28-12-10-26(11-13-28)20-53-46(68)60-23-27(21-54-60)31-22-52-40(38-41(31)69-58-42(38)49)30-18-29(25(3)61)33(48)19-32(30)47/h10-15,18-19,21-24,34,39H,4-9,16-17,20,48H2,1-3H3,(H2,49,58)(H,53,68)(H,55,65)(H,56,66)(H,57,62)(H3,50,51,67)/t34-,39-/m0/s1
• InChIKey: UKGOCYAFZUKFOJ-FPCLRPRSSA-N
• XLogP: 3.52
• TPSA: 334.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.00
LogP ≤ 5	3.52
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': 'phthalimide', '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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide?

The IUPAC name of 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide (CID 156883362) is 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide.

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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide?

The canonical SMILES for 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide is CC(=O)c1cc(-c2ncc(-c3cnn(C(=O)NCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide?

The InChIKey is UKGOCYAFZUKFOJ-FPCLRPRSSA-N. The full InChI is InChI=1S/C46H52FN13O9/c1-24(2)39(57-35(62)9-5-4-6-17-59-36(63)14-15-37(59)64)44(66)56-34(8-7-16-51-45(50)67)43(65)55-28-12-10-26(11-13-28)20-53-46(68)60-23-27(21-54-60)31-22-52-40(38-41(31)69-58-42(38)49)30-18-29(25(3)61)33(48)19-32(30)47/h10-15,18-19,21-24,34,39H,4-9,16-17,20,48H2,1-3H3,(H2,49,58)(H,53,68)(H,55,65)(H,56,66)(H,57,62)(H3,50,51,67)/t34-,39-/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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide?

4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide has a molecular weight of 950.00 g/mol, XLogP of 3.52, 21 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]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 156883362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).