[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate

C49H67N11O10 — CID 160749323

About [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate

[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate (PubChem CID 160749323) has the molecular formula C49H67N11O10 and a molecular weight of 970.14 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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate
• PubChem CID: 160749323
• Molecular Formula: C49H67N11O10
• Molecular Weight: 970.14 g/mol
• Exact Mass: 969.51
• IUPAC Name: [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate
• SMILES: CCOCc1nc2c(NC(=O)[C@H](CCCCCC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN=[N+]=[N-])C(C)C)cc3)NC(C)=O)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C49H67N11O10/c1-7-69-28-41-57-43-44(60(41)29-49(5,6)68)35-14-11-12-15-37(35)55-45(43)58-47(66)39(54-31(4)61)16-9-8-10-18-42(64)70-27-33-21-19-32(20-22-33)24-40(63)38(17-13-23-52-48(50)67)56-46(65)36(30(2)3)25-34(62)26-53-59-51/h11-12,14-15,19-22,30,36,38-39,68H,7-10,13,16-18,23-29H2,1-6H3,(H,54,61)(H,56,65)(H3,50,52,67)(H,55,58,66)/t36-,38-,39-/m0/s1
• InChIKey: RWPKLUVZXKHDNS-MINDXDAISA-N
• XLogP: 5.62
• TPSA: 311.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.14
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate?

The IUPAC name of [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate (CID 160749323) is [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate.

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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate is CCOCc1nc2c(NC(=O)[C@H](CCCCCC(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CN=[N+]=[N-])C(C)C)cc3)NC(C)=O)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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate?

The InChIKey is RWPKLUVZXKHDNS-MINDXDAISA-N. The full InChI is InChI=1S/C49H67N11O10/c1-7-69-28-41-57-43-44(60(41)29-49(5,6)68)35-14-11-12-15-37(35)55-45(43)58-47(66)39(54-31(4)61)16-9-8-10-18-42(64)70-27-33-21-19-32(20-22-33)24-40(63)38(17-13-23-52-48(50)67)56-46(65)36(30(2)3)25-34(62)26-53-59-51/h11-12,14-15,19-22,30,36,38-39,68H,7-10,13,16-18,23-29H2,1-6H3,(H,54,61)(H,56,65)(H3,50,52,67)(H,55,58,66)/t36-,38-,39-/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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate?

[4-[(3S)-3-[[(2S)-5-azido-4-oxo-2-propan-2-ylpentanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate has a molecular weight of 970.14 g/mol, XLogP of 5.62, 30 rotatable bonds, 6 hydrogen bond donors, and 14 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 (7S)-7-acetamido-8-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 160749323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).