[4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate

C43H62N12O9 — CID 155097587

About [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate

[4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 155097587) has the molecular formula C43H62N12O9 and a molecular weight of 891.04 g/mol. Its IUPAC name is [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 155097587
• Molecular Formula: C43H62N12O9
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.48
• IUPAC Name: [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCOCc1nc2c(NC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)CN)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C43H62N12O9/c1-8-63-24-32-50-35-36(55(32)25-43(4,5)62)29-12-9-10-13-30(29)48-37(35)52-41(60)53(6)20-21-54(7)42(61)64-23-27-15-17-28(18-16-27)47-38(57)31(14-11-19-46-40(45)59)49-39(58)34(26(2)3)51-33(56)22-44/h9-10,12-13,15-18,26,31,34,62H,8,11,14,19-25,44H2,1-7H3,(H,47,57)(H,49,58)(H,51,56)(H3,45,46,59)(H,48,52,60)/t31-,34?/m1/s1
• InChIKey: GJKIZBQCABCHHF-WXHLIJILSA-N
• XLogP: 2.60
• TPSA: 290.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate (CID 155097587) is [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate is CCOCc1nc2c(NC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)C(NC(=O)CN)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is GJKIZBQCABCHHF-WXHLIJILSA-N. The full InChI is InChI=1S/C43H62N12O9/c1-8-63-24-32-50-35-36(55(32)25-43(4,5)62)29-12-9-10-13-30(29)48-37(35)52-41(60)53(6)20-21-54(7)42(61)64-23-27-15-17-28(18-16-27)47-38(57)31(14-11-19-46-40(45)59)49-39(58)34(26(2)3)51-33(56)22-44/h9-10,12-13,15-18,26,31,34,62H,8,11,14,19-25,44H2,1-7H3,(H,47,57)(H,49,58)(H,51,56)(H3,45,46,59)(H,48,52,60)/t31-,34?/m1/s1.

What are the key properties of [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate?

[4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 891.04 g/mol, XLogP of 2.60, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 155097587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).