methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

C31H37N3O5S — CID 166999243

IUPACmethyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(N(CC(=O)OC)SN(O)c2c(C)c(C)cc(C)c2C)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C31H37N3O5S/c1-9-16-32(22(4)18-29(35)38-7)27-14-15-28(26-13-11-10-12-25(26)27)33(19-30(36)39-8)40-34(37)31-23(5)20(2)17-21(3)24(31)6/h1,10-15,17,22,37H,16,18-19H2,2-8H3/t22-/m0/s1
InChIKeyGEMLFJVFEHTLLL-QFIPXVFZSA-N
MW563.72 g/mol
LogP5.90
Rot. Bonds11

About methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate

methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (PubChem CID 166999243) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
PubChem CID166999243
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Namemethyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
SMILESC#CCN(c1ccc(N(CC(=O)OC)SN(O)c2c(C)c(C)cc(C)c2C)c2ccccc12)[C@@H](C)CC(=O)OC
InChIInChI=1S/C31H37N3O5S/c1-9-16-32(22(4)18-29(35)38-7)27-14-15-28(26-13-11-10-12-25(26)27)33(19-30(36)39-8)40-34(37)31-23(5)20(2)17-21(3)24(31)6/h1,10-15,17,22,37H,16,18-19H2,2-8H3/t22-/m0/s1
InChIKeyGEMLFJVFEHTLLL-QFIPXVFZSA-N
XLogP5.90
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The IUPAC name of methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate (CID 166999243) is methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate.
What is the SMILES notation for methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The canonical SMILES for methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is C#CCN(c1ccc(N(CC(=O)OC)SN(O)c2c(C)c(C)cc(C)c2C)c2ccccc12)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
The InChIKey is GEMLFJVFEHTLLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-9-16-32(22(4)18-29(35)38-7)27-14-15-28(26-13-11-10-12-25(26)27)33(19-30(36)39-8)40-34(37)31-23(5)20(2)17-21(3)24(31)6/h1,10-15,17,22,37H,16,18-19H2,2-8H3/t22-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate?
methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate has a molecular weight of 563.72 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate is sourced from PubChem (CID 166999243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).