tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C26H38ClN5O5 — CID 44544673

IUPACtert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H38ClN5O5/c1-5-36-24(34)31-13-7-6-9-21(32-25(35)37-26(2,3)4)23(33)30-15-8-14-28-20-12-16-29-22-17-18(27)10-11-19(20)22/h10-12,16-17,21H,5-9,13-15H2,1-4H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
InChIKeyDTHOBXPISCLWJM-UHFFFAOYSA-N
MW536.07 g/mol
LogP4.62
Rot. Bonds13

About tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 44544673) has the molecular formula C26H38ClN5O5 and a molecular weight of 536.07 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID44544673
Molecular FormulaC26H38ClN5O5
Molecular Weight536.07 g/mol
Exact Mass535.26
IUPAC Nametert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H38ClN5O5/c1-5-36-24(34)31-13-7-6-9-21(32-25(35)37-26(2,3)4)23(33)30-15-8-14-28-20-12-16-29-22-17-18(27)10-11-19(20)22/h10-12,16-17,21H,5-9,13-15H2,1-4H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
InChIKeyDTHOBXPISCLWJM-UHFFFAOYSA-N
XLogP4.62
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate
CID 162655760
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
CID 42743599
2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene
CID 144714247
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 44544673) is tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is DTHOBXPISCLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN5O5/c1-5-36-24(34)31-13-7-6-9-21(32-25(35)37-26(2,3)4)23(33)30-15-8-14-28-20-12-16-29-22-17-18(27)10-11-19(20)22/h10-12,16-17,21H,5-9,13-15H2,1-4H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 536.07 g/mol, XLogP of 4.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 44544673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).