methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate

C30H36N6O6S — CID 46220911

IUPACmethyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H36N6O6S/c1-35(2)27-16-9-14-25-24(27)13-10-17-28(25)43(39,40)31-19-23-20-36(34-33-23)18-8-7-15-26(29(37)41-3)32-30(38)42-21-22-11-5-4-6-12-22/h4-6,9-14,16-17,20,26,31H,7-8,15,18-19,21H2,1-3H3,(H,32,38)/t26-/m0/s1
InChIKeyGCNSDMBOQUOITC-SANMLTNESA-N
MW608.72 g/mol
LogP3.61
Rot. Bonds14

About methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 46220911) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID46220911
Molecular FormulaC30H36N6O6S
Molecular Weight608.72 g/mol
Exact Mass608.24
IUPAC Namemethyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H36N6O6S/c1-35(2)27-16-9-14-25-24(27)13-10-17-28(25)43(39,40)31-19-23-20-36(34-33-23)18-8-7-15-26(29(37)41-3)32-30(38)42-21-22-11-5-4-6-12-22/h4-6,9-14,16-17,20,26,31H,7-8,15,18-19,21H2,1-3H3,(H,32,38)/t26-/m0/s1
InChIKeyGCNSDMBOQUOITC-SANMLTNESA-N
XLogP3.61
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 10995141
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide
CID 24805351
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate (CID 46220911) is methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is GCNSDMBOQUOITC-SANMLTNESA-N. The full InChI is InChI=1S/C30H36N6O6S/c1-35(2)27-16-9-14-25-24(27)13-10-17-28(25)43(39,40)31-19-23-20-36(34-33-23)18-8-7-15-26(29(37)41-3)32-30(38)42-21-22-11-5-4-6-12-22/h4-6,9-14,16-17,20,26,31H,7-8,15,18-19,21H2,1-3H3,(H,32,38)/t26-/m0/s1.
What are the key properties of methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 608.72 g/mol, XLogP of 3.61, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 46220911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).