[(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C57H79N13O14 — CID 166721686

About [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 166721686) has the molecular formula C57H79N13O14 and a molecular weight of 1170.34 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 166721686
• Molecular Formula: C57H79N13O14
• Molecular Weight: 1170.34 g/mol
• Exact Mass: 1169.59
• IUPAC Name: [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CCOCc1nc2c(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)C(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C57H79N13O14/c1-9-82-31-41-65-47-48(38-16-12-13-17-39(38)63-49(47)68-50(74)35(6)61-52(76)46(34(4)5)67-55(79)80)70(41)32-57(7,8)84-29-27-60-56(81)83-30-36-20-22-37(23-21-36)62-51(75)40(18-15-26-59-54(58)78)64-53(77)45(33(2)3)66-42(71)19-11-10-14-28-69-43(72)24-25-44(69)73/h12-13,16-17,20-25,33-35,40,45-46,67H,9-11,14-15,18-19,26-32H2,1-8H3,(H,60,81)(H,61,76)(H,62,75)(H,64,77)(H,66,71)(H,79,80)(H3,58,59,78)(H,63,68,74)/t35-,40-,45-,46-/m0/s1
• InChIKey: IBTIDIFUQTWRKB-PUSVVHHOSA-N
• XLogP: 4.08
• TPSA: 374.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.34
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 166721686) is [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCOCc1nc2c(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)C(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is IBTIDIFUQTWRKB-PUSVVHHOSA-N. The full InChI is InChI=1S/C57H79N13O14/c1-9-82-31-41-65-47-48(38-16-12-13-17-39(38)63-49(47)68-50(74)35(6)61-52(76)46(34(4)5)67-55(79)80)70(41)32-57(7,8)84-29-27-60-56(81)83-30-36-20-22-37(23-21-36)62-51(75)40(18-15-26-59-54(58)78)64-53(77)45(33(2)3)66-42(71)19-11-10-14-28-69-43(72)24-25-44(69)73/h12-13,16-17,20-25,33-35,40,45-46,67H,9-11,14-15,18-19,26-32H2,1-8H3,(H,60,81)(H,61,76)(H,62,75)(H,64,77)(H,66,71)(H,79,80)(H3,58,59,78)(H,63,68,74)/t35-,40-,45-,46-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1170.34 g/mol, XLogP of 4.08, 33 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 166721686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).