N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide

C38H51F2N11O6 — CID 162373015

IUPACN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CON)C(C)C)c(F)c1
InChIInChI=1S/C38H51F2N11O6/c1-4-5-14-28-48-32-33(23-11-6-7-12-26(23)46-34(32)41)51(28)17-9-8-15-44-35(53)22-18-24(39)31(25(40)19-22)50-36(54)27(13-10-16-45-38(42)56)47-37(55)30(21(2)3)49-29(52)20-57-43/h6-7,11-12,18-19,21,27,30H,4-5,8-10,13-17,20,43H2,1-3H3,(H2,41,46)(H,44,53)(H,47,55)(H,49,52)(H,50,54)(H3,42,45,56)/t27-,30-/m0/s1
InChIKeyJKWLISRFHCQCJW-FIBWVYCGSA-N
MW795.89 g/mol
LogP2.90
Rot. Bonds21

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide (PubChem CID 162373015) has the molecular formula C38H51F2N11O6 and a molecular weight of 795.89 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide
PubChem CID162373015
Molecular FormulaC38H51F2N11O6
Molecular Weight795.89 g/mol
Exact Mass795.40
IUPAC NameN-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CON)C(C)C)c(F)c1
InChIInChI=1S/C38H51F2N11O6/c1-4-5-14-28-48-32-33(23-11-6-7-12-26(23)46-34(32)41)51(28)17-9-8-15-44-35(53)22-18-24(39)31(25(40)19-22)50-36(54)27(13-10-16-45-38(42)56)47-37(55)30(21(2)3)49-29(52)20-57-43/h6-7,11-12,18-19,21,27,30H,4-5,8-10,13-17,20,43H2,1-3H3,(H2,41,46)(H,44,53)(H,47,55)(H,49,52)(H,50,54)(H3,42,45,56)/t27-,30-/m0/s1
InChIKeyJKWLISRFHCQCJW-FIBWVYCGSA-N
XLogP2.90
TPSA263.50 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.89
LogP ≤ 52.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
N-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 162372952
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[2-[2-[2-[2-[3-[[4-(methylamino)-5-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 166571814
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N'-[2-[[2-[[2-[(10-aminocyclodeca-1,3,5,7,9-pentaen-1-yl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanediamide
CID 167295850
tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 162372989
3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxo-2-[3-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]propanoylamino]propane-1-sulfonic acid
CID 167058387
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-chlorophenyl)urea
CID 22985761

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide?
The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide (CID 162373015) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide.
What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide?
The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CON)C(C)C)c(F)c1.
What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide?
The InChIKey is JKWLISRFHCQCJW-FIBWVYCGSA-N. The full InChI is InChI=1S/C38H51F2N11O6/c1-4-5-14-28-48-32-33(23-11-6-7-12-26(23)46-34(32)41)51(28)17-9-8-15-44-35(53)22-18-24(39)31(25(40)19-22)50-36(54)27(13-10-16-45-38(42)56)47-37(55)30(21(2)3)49-29(52)20-57-43/h6-7,11-12,18-19,21,27,30H,4-5,8-10,13-17,20,43H2,1-3H3,(H2,41,46)(H,44,53)(H,47,55)(H,49,52)(H,50,54)(H3,42,45,56)/t27-,30-/m0/s1.
What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide?
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide has a molecular weight of 795.89 g/mol, XLogP of 2.90, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3,5-difluorobenzamide is sourced from PubChem (CID 162373015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).