2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine

C33H44Cl2N8O5S — CID 10032895

IUPAC2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N8O5S/c1-20-18-21(2)40-29-22(20)8-7-10-26(29)48-19-23-24(34)11-12-27(28(23)35)49(46,47)41-33(3,4)31(45)43-16-14-42(15-17-43)30(44)25(36)9-5-6-13-39-32(37)38/h7-8,10-12,18,25,41H,5-6,9,13-17,19,36H2,1-4H3,(H4,37,38,39)/t25-/m0/s1
InChIKeyMEAFUDSYUNUCEX-VWLOTQADSA-N
MW735.74 g/mol
LogP3.24
Rot. Bonds13

About 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine

2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine (PubChem CID 10032895) has the molecular formula C33H44Cl2N8O5S and a molecular weight of 735.74 g/mol. Its IUPAC name is 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine
PubChem CID10032895
Molecular FormulaC33H44Cl2N8O5S
Molecular Weight735.74 g/mol
Exact Mass734.25
IUPAC Name2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N8O5S/c1-20-18-21(2)40-29-22(20)8-7-10-26(29)48-19-23-24(34)11-12-27(28(23)35)49(46,47)41-33(3,4)31(45)43-16-14-42(15-17-43)30(44)25(36)9-5-6-13-39-32(37)38/h7-8,10-12,18,25,41H,5-6,9,13-17,19,36H2,1-4H3,(H4,37,38,39)/t25-/m0/s1
InChIKeyMEAFUDSYUNUCEX-VWLOTQADSA-N
XLogP3.24
TPSA199.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.74
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The IUPAC name of 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine (CID 10032895) is 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine.
What is the SMILES notation for 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The canonical SMILES for 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC4)c3Cl)c2n1.
What is the InChIKey of 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The InChIKey is MEAFUDSYUNUCEX-VWLOTQADSA-N. The full InChI is InChI=1S/C33H44Cl2N8O5S/c1-20-18-21(2)40-29-22(20)8-7-10-26(29)48-19-23-24(34)11-12-27(28(23)35)49(46,47)41-33(3,4)31(45)43-16-14-42(15-17-43)30(44)25(36)9-5-6-13-39-32(37)38/h7-8,10-12,18,25,41H,5-6,9,13-17,19,36H2,1-4H3,(H4,37,38,39)/t25-/m0/s1.
What are the key properties of 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine?
2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine has a molecular weight of 735.74 g/mol, XLogP of 3.24, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-amino-6-[4-[2-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-6-oxohexyl]guanidine is sourced from PubChem (CID 10032895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).