6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride

C41H59ClN6O7 — CID 129218628

IUPAC6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)O)C(C)C)cc3)cccc2nc1N.Cl
InChIInChI=1S/C41H58N6O7.ClH/c1-5-6-8-15-31-25-33-30(16-13-17-34(33)46-38(31)42)14-9-7-12-24-43-41(53)54-26-29-20-22-32(23-21-29)45-39(51)28(4)44-40(52)37(27(2)3)47-35(48)18-10-11-19-36(49)50;/h13,16-17,20-23,25,27-28,37H,5-12,14-15,18-19,24,26H2,1-4H3,(H2,42,46)(H,43,53)(H,44,52)(H,45,51)(H,47,48)(H,49,50);1H
InChIKeyMBIHMYFVSMYEHS-UHFFFAOYSA-N
MW783.41 g/mol
LogP6.84
Rot. Bonds23

About 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride

6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride (PubChem CID 129218628) has the molecular formula C41H59ClN6O7 and a molecular weight of 783.41 g/mol. Its IUPAC name is 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
PubChem CID129218628
Molecular FormulaC41H59ClN6O7
Molecular Weight783.41 g/mol
Exact Mass782.41
IUPAC Name6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)O)C(C)C)cc3)cccc2nc1N.Cl
InChIInChI=1S/C41H58N6O7.ClH/c1-5-6-8-15-31-25-33-30(16-13-17-34(33)46-38(31)42)14-9-7-12-24-43-41(53)54-26-29-20-22-32(23-21-29)45-39(51)28(4)44-40(52)37(27(2)3)47-35(48)18-10-11-19-36(49)50;/h13,16-17,20-23,25,27-28,37H,5-12,14-15,18-19,24,26H2,1-4H3,(H2,42,46)(H,43,53)(H,44,52)(H,45,51)(H,47,48)(H,49,50);1H
InChIKeyMBIHMYFVSMYEHS-UHFFFAOYSA-N
XLogP6.84
TPSA201.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 56.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 129218629
[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
CID 135278023
(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
CID 129218684
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
CID 145328813
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;5-(5-aminopentyl)-3-pentylquinolin-2-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl phenyl carbonate
CID 167658705
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
CID 146963896
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride?
The IUPAC name of 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride (CID 129218628) is 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride.
What is the SMILES notation for 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride?
The canonical SMILES for 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride is CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(=O)O)C(C)C)cc3)cccc2nc1N.Cl.
What is the InChIKey of 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride?
The InChIKey is MBIHMYFVSMYEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O7.ClH/c1-5-6-8-15-31-25-33-30(16-13-17-34(33)46-38(31)42)14-9-7-12-24-43-41(53)54-26-29-20-22-32(23-21-29)45-39(51)28(4)44-40(52)37(27(2)3)47-35(48)18-10-11-19-36(49)50;/h13,16-17,20-23,25,27-28,37H,5-12,14-15,18-19,24,26H2,1-4H3,(H2,42,46)(H,43,53)(H,44,52)(H,45,51)(H,47,48)(H,49,50);1H.
What are the key properties of 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride?
6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride has a molecular weight of 783.41 g/mol, XLogP of 6.84, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride is sourced from PubChem (CID 129218628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).