[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C48H63FN8O6 — CID 158734950

About [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158734950) has the molecular formula C48H63FN8O6 and a molecular weight of 867.08 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 158734950
• Molecular Formula: C48H63FN8O6
• Molecular Weight: 867.08 g/mol
• Exact Mass: 866.49
• IUPAC Name: [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: Cc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc4)n3)c2c1
• InChI: InChI=1S/C48H63FN8O6/c1-28(2)35(22-34(58)8-5-4-6-18-50)46(60)57-40(9-7-19-52-48(51)62)42(59)21-30-10-12-31(13-11-30)27-63-47(61)43-33-16-14-32(15-17-33)36(43)23-41-39(49)26-55-45(56-41)38-25-54-44-37(38)20-29(3)24-53-44/h10-13,20,24-26,28,32-33,35-36,40,43H,4-9,14-19,21-23,27,50H2,1-3H3,(H,53,54)(H,57,60)(H3,51,52,62)/t32?,33?,35-,36-,40-,43-/m0/s1
• InChIKey: MOCVBMDKSFOSOS-TUXRUWDTSA-N
• XLogP: 6.60
• TPSA: 225.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.08
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158734950) is [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is Cc1cnc2[nH]cc(-c3ncc(F)c(C[C@H]4C5CCC(CC5)[C@@H]4C(=O)OCc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc4)n3)c2c1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is MOCVBMDKSFOSOS-TUXRUWDTSA-N. The full InChI is InChI=1S/C48H63FN8O6/c1-28(2)35(22-34(58)8-5-4-6-18-50)46(60)57-40(9-7-19-52-48(51)62)42(59)21-30-10-12-31(13-11-30)27-63-47(61)43-33-16-14-32(15-17-33)36(43)23-41-39(49)26-55-45(56-41)38-25-54-44-37(38)20-29(3)24-53-44/h10-13,20,24-26,28,32-33,35-36,40,43H,4-9,14-19,21-23,27,50H2,1-3H3,(H,53,54)(H,57,60)(H3,51,52,62)/t32?,33?,35-,36-,40-,43-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?

[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 867.08 g/mol, XLogP of 6.60, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (2S,3S)-3-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158734950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).