N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C45H51FN12O8 — CID 156883365

About N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 156883365) has the molecular formula C45H51FN12O8 and a molecular weight of 906.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 156883365
• Molecular Formula: C45H51FN12O8
• Molecular Weight: 906.98 g/mol
• Exact Mass: 906.39
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(=O)c1cc(-c2ncc(-c3cnn(Cc4ccc(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/C45H51FN12O8/c1-24(2)39(55-35(60)9-5-4-6-17-58-36(61)14-15-37(58)62)44(64)54-34(8-7-16-50-45(49)65)43(63)53-28-12-10-26(11-13-28)22-57-23-27(20-52-57)31-21-51-40(38-41(31)66-56-42(38)48)30-18-29(25(3)59)33(47)19-32(30)46/h10-15,18-21,23-24,34,39H,4-9,16-17,22,47H2,1-3H3,(H2,48,56)(H,53,63)(H,54,64)(H,55,60)(H3,49,50,65)/t34-,39-/m0/s1
• InChIKey: NYSOCUTTYVTFBY-FPCLRPRSSA-N
• XLogP: 3.81
• TPSA: 305.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.98
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 156883365) is N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(=O)c1cc(-c2ncc(-c3cnn(Cc4ccc(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 N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is NYSOCUTTYVTFBY-FPCLRPRSSA-N. The full InChI is InChI=1S/C45H51FN12O8/c1-24(2)39(55-35(60)9-5-4-6-17-58-36(61)14-15-37(58)62)44(64)54-34(8-7-16-50-45(49)65)43(63)53-28-12-10-26(11-13-28)22-57-23-27(20-52-57)31-21-51-40(38-41(31)66-56-42(38)48)30-18-29(25(3)59)33(47)19-32(30)46/h10-15,18-21,23-24,34,39H,4-9,16-17,22,47H2,1-3H3,(H2,48,56)(H,53,63)(H,54,64)(H,55,60)(H3,49,50,65)/t34-,39-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 906.98 g/mol, XLogP of 3.81, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 156883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).