[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate

C45H60N10O9 — CID 155608143

About [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate

[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate (PubChem CID 155608143) has the molecular formula C45H60N10O9 and a molecular weight of 885.04 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate
• PubChem CID: 155608143
• Molecular Formula: C45H60N10O9
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.45
• IUPAC Name: [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate
• SMILES: CCOCc1nc2c(NC(=O)CCCCC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN=[N+]=[N-])C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C45H60N10O9/c1-6-63-26-37-52-40-41(55(37)27-45(4,5)62)32-12-7-8-13-34(32)50-42(40)53-38(58)15-9-10-16-39(59)64-25-30-19-17-29(18-20-30)22-36(57)35(14-11-21-48-44(46)61)51-43(60)33(28(2)3)23-31(56)24-49-54-47/h7-8,12-13,17-20,28,33,35,62H,6,9-11,14-16,21-27H2,1-5H3,(H,51,60)(H3,46,48,61)(H,50,53,58)/t33-,35-/m0/s1
• InChIKey: FWEZMLXIQQYITH-LRHLLKFHSA-N
• XLogP: 5.72
• TPSA: 282.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate?

The IUPAC name of [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate (CID 155608143) is [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate is CCOCc1nc2c(NC(=O)CCCCC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN=[N+]=[N-])C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate?

The InChIKey is FWEZMLXIQQYITH-LRHLLKFHSA-N. The full InChI is InChI=1S/C45H60N10O9/c1-6-63-26-37-52-40-41(55(37)27-45(4,5)62)32-12-7-8-13-34(32)50-42(40)53-38(58)15-9-10-16-39(59)64-25-30-19-17-29(18-20-30)22-36(57)35(14-11-21-48-44(46)61)51-43(60)33(28(2)3)23-31(56)24-49-54-47/h7-8,12-13,17-20,28,33,35,62H,6,9-11,14-16,21-27H2,1-5H3,(H,51,60)(H3,46,48,61)(H,50,53,58)/t33-,35-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate?

[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate has a molecular weight of 885.04 g/mol, XLogP of 5.72, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 155608143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).