methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate

C26H39Cl4N4O5P — CID 155670014

IUPACmethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
SMILESCCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCOP(=O)(N[C@H](C(=O)OC)C(C)C)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H39Cl4N4O5P/c1-6-34(13-7-8-19(4)32-22-11-12-31-23-16-20(27)9-10-21(22)23)14-15-38-40(36,39-17-26(28,29)30)33-24(18(2)3)25(35)37-5/h9-12,16,18-19,24H,6-8,13-15,17H2,1-5H3,(H,31,32)(H,33,36)/t19-,24+,40?/m1/s1
InChIKeyGTDCGAYGBXGECG-SYHSTFOYSA-N
MW660.41 g/mol
LogP7.09
Rot. Bonds17

About methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate (PubChem CID 155670014) has the molecular formula C26H39Cl4N4O5P and a molecular weight of 660.41 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
PubChem CID155670014
Molecular FormulaC26H39Cl4N4O5P
Molecular Weight660.41 g/mol
Exact Mass658.14
IUPAC Namemethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
SMILESCCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCOP(=O)(N[C@H](C(=O)OC)C(C)C)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H39Cl4N4O5P/c1-6-34(13-7-8-19(4)32-22-11-12-31-23-16-20(27)9-10-21(22)23)14-15-38-40(36,39-17-26(28,29)30)33-24(18(2)3)25(35)37-5/h9-12,16,18-19,24H,6-8,13-15,17H2,1-5H3,(H,31,32)(H,33,36)/t19-,24+,40?/m1/s1
InChIKeyGTDCGAYGBXGECG-SYHSTFOYSA-N
XLogP7.09
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.41
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 155670057
2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
CID 155670045
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
CID 146188349
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
CID 134081808
CID 134081808
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate (CID 155670014) is methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate is CCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCOP(=O)(N[C@H](C(=O)OC)C(C)C)OCC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate?
The InChIKey is GTDCGAYGBXGECG-SYHSTFOYSA-N. The full InChI is InChI=1S/C26H39Cl4N4O5P/c1-6-34(13-7-8-19(4)32-22-11-12-31-23-16-20(27)9-10-21(22)23)14-15-38-40(36,39-17-26(28,29)30)33-24(18(2)3)25(35)37-5/h9-12,16,18-19,24H,6-8,13-15,17H2,1-5H3,(H,31,32)(H,33,36)/t19-,24+,40?/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 660.41 g/mol, XLogP of 7.09, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 155670014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).