methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C41H51N9O9S — CID 54586596

About methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 54586596) has the molecular formula C41H51N9O9S and a molecular weight of 845.98 g/mol. Its IUPAC name is methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 54586596
• Molecular Formula: C41H51N9O9S
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.35
• IUPAC Name: methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCN2C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)OC)C(=O)NCC(=O)OC)C2=O)cc1
• InChI: InChI=1S/C41H51N9O9S/c1-4-5-10-31-48-36-37(26-8-6-7-9-28(26)47-38(36)43)50(31)22-25-13-11-24(12-14-25)20-44-32(51)17-18-49-34(53)19-30(40(49)56)60-23-29(39(55)45-21-35(54)58-2)46-33(52)16-15-27(42)41(57)59-3/h6-9,11-14,27,29-30H,4-5,10,15-23,42H2,1-3H3,(H2,43,47)(H,44,51)(H,45,55)(H,46,52)/t27-,29-,30?/m1/s1
• InChIKey: JQXGJCJJRBRHIR-MODKJIOJSA-N
• XLogP: 1.48
• TPSA: 260.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 54586596) is methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCN2C(=O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(=O)OC)C(=O)NCC(=O)OC)C2=O)cc1.

What is the InChIKey of methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is JQXGJCJJRBRHIR-MODKJIOJSA-N. The full InChI is InChI=1S/C41H51N9O9S/c1-4-5-10-31-48-36-37(26-8-6-7-9-28(26)47-38(36)43)50(31)22-25-13-11-24(12-14-25)20-44-32(51)17-18-49-34(53)19-30(40(49)56)60-23-29(39(55)45-21-35(54)58-2)46-33(52)16-15-27(42)41(57)59-3/h6-9,11-14,27,29-30H,4-5,10,15-23,42H2,1-3H3,(H2,43,47)(H,44,51)(H,45,55)(H,46,52)/t27-,29-,30?/m1/s1.

What are the key properties of methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 845.98 g/mol, XLogP of 1.48, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-amino-5-[[(2S)-3-[1-[3-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 54586596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).