(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

C46H53F5N8O8 — CID 129218597

IUPAC(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C)cc1
InChIInChI=1S/C46H53F5N8O8/c1-7-58(21-30-56-39-40(59(30)23-46(5,6)65)28-13-11-12-14-29(28)55-42(39)52)45(64)66-22-26-17-19-27(20-18-26)54-43(62)25(4)53-44(63)38(24(2)3)57-31(60)15-9-8-10-16-32(61)67-41-36(50)34(48)33(47)35(49)37(41)51/h11-14,17-20,24-25,38,65H,7-10,15-16,21-23H2,1-6H3,(H2,52,55)(H,53,63)(H,54,62)(H,57,60)/t25-,38-/m0/s1
InChIKeyRJLINJDABGHRLC-KUPGCWECSA-N
MW940.97 g/mol
LogP6.93
Rot. Bonds20

About (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate

(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (PubChem CID 129218597) has the molecular formula C46H53F5N8O8 and a molecular weight of 940.97 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
PubChem CID129218597
Molecular FormulaC46H53F5N8O8
Molecular Weight940.97 g/mol
Exact Mass940.39
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C)cc1
InChIInChI=1S/C46H53F5N8O8/c1-7-58(21-30-56-39-40(59(30)23-46(5,6)65)28-13-11-12-14-29(28)55-42(39)52)45(64)66-22-26-17-19-27(20-18-26)54-43(62)25(4)53-44(63)38(24(2)3)57-31(60)15-9-8-10-16-32(61)67-41-36(50)34(48)33(47)35(49)37(41)51/h11-14,17-20,24-25,38,65H,7-10,15-16,21-23H2,1-6H3,(H2,52,55)(H,53,63)(H,54,62)(H,57,60)/t25-,38-/m0/s1
InChIKeyRJLINJDABGHRLC-KUPGCWECSA-N
XLogP6.93
TPSA220.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.97
LogP ≤ 56.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate (CID 129218597) is (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is CCN(Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)C)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?
The InChIKey is RJLINJDABGHRLC-KUPGCWECSA-N. The full InChI is InChI=1S/C46H53F5N8O8/c1-7-58(21-30-56-39-40(59(30)23-46(5,6)65)28-13-11-12-14-29(28)55-42(39)52)45(64)66-22-26-17-19-27(20-18-26)54-43(62)25(4)53-44(63)38(24(2)3)57-31(60)15-9-8-10-16-32(61)67-41-36(50)34(48)33(47)35(49)37(41)51/h11-14,17-20,24-25,38,65H,7-10,15-16,21-23H2,1-6H3,(H2,52,55)(H,53,63)(H,54,62)(H,57,60)/t25-,38-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate?
(2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate has a molecular weight of 940.97 g/mol, XLogP of 6.93, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 7-[[(2S)-1-[[(2S)-1-[4-[[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl-ethylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate is sourced from PubChem (CID 129218597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).