[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium

C37H51Cl2N6O5S+ — CID 10102701

IUPAC[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C37H51Cl2N6O5S/c1-25-23-26(2)41-34-27(25)11-10-13-31(34)50-24-28-29(38)14-15-32(33(28)39)51(48,49)42-37(16-7-8-17-37)36(47)44-21-19-43(20-22-44)35(46)30(45(3,4)5)12-6-9-18-40/h10-11,13-15,23,30,42H,6-9,12,16-22,24,40H2,1-5H3/q+1/t30-/m0/s1
InChIKeyKGVCQYGFCAZHMO-PMERELPUSA-N
MW762.83 g/mol
LogP5.20
Rot. Bonds13

About [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium

[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium (PubChem CID 10102701) has the molecular formula C37H51Cl2N6O5S+ and a molecular weight of 762.83 g/mol. Its IUPAC name is [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium
PubChem CID10102701
Molecular FormulaC37H51Cl2N6O5S+
Molecular Weight762.83 g/mol
Exact Mass761.30
IUPAC Name[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C37H51Cl2N6O5S/c1-25-23-26(2)41-34-27(25)11-10-13-31(34)50-24-28-29(38)14-15-32(33(28)39)51(48,49)42-37(16-7-8-17-37)36(47)44-21-19-43(20-22-44)35(46)30(45(3,4)5)12-6-9-18-40/h10-11,13-15,23,30,42H,6-9,12,16-22,24,40H2,1-5H3/q+1/t30-/m0/s1
InChIKeyKGVCQYGFCAZHMO-PMERELPUSA-N
XLogP5.20
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium (CID 10102701) is [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1.
What is the InChIKey of [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium?
The InChIKey is KGVCQYGFCAZHMO-PMERELPUSA-N. The full InChI is InChI=1S/C37H51Cl2N6O5S/c1-25-23-26(2)41-34-27(25)11-10-13-31(34)50-24-28-29(38)14-15-32(33(28)39)51(48,49)42-37(16-7-8-17-37)36(47)44-21-19-43(20-22-44)35(46)30(45(3,4)5)12-6-9-18-40/h10-11,13-15,23,30,42H,6-9,12,16-22,24,40H2,1-5H3/q+1/t30-/m0/s1.
What are the key properties of [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium?
[(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium has a molecular weight of 762.83 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-1-oxohexan-2-yl]-trimethylazanium is sourced from PubChem (CID 10102701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).