ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate

C20H27N5O7S2 — CID 44572405

IUPACethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H27N5O7S2/c1-2-31-18(27)16-13-33-19(23-16)25-17(26)15(10-6-7-11-22-34(21,29)30)24-20(28)32-12-14-8-4-3-5-9-14/h3-5,8-9,13,15,22H,2,6-7,10-12H2,1H3,(H,24,28)(H2,21,29,30)(H,23,25,26)/t15-/m0/s1
InChIKeySYAMEMREWUISRT-HNNXBMFYSA-N
MW513.60 g/mol
LogP1.52
Rot. Bonds13

About ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 44572405) has the molecular formula C20H27N5O7S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID44572405
Molecular FormulaC20H27N5O7S2
Molecular Weight513.60 g/mol
Exact Mass513.14
IUPAC Nameethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H27N5O7S2/c1-2-31-18(27)16-13-33-19(23-16)25-17(26)15(10-6-7-11-22-34(21,29)30)24-20(28)32-12-14-8-4-3-5-9-14/h3-5,8-9,13,15,22H,2,6-7,10-12H2,1H3,(H,24,28)(H2,21,29,30)(H,23,25,26)/t15-/m0/s1
InChIKeySYAMEMREWUISRT-HNNXBMFYSA-N
XLogP1.52
TPSA178.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028941
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
benzyl N-[1-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432826
benzyl N-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 25217285
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
CID 75074322
benzyl N-[1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5-(sulfamoylamino)pentyl]carbamate
CID 74432825
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate (CID 44572405) is ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is SYAMEMREWUISRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O7S2/c1-2-31-18(27)16-13-33-19(23-16)25-17(26)15(10-6-7-11-22-34(21,29)30)24-20(28)32-12-14-8-4-3-5-9-14/h3-5,8-9,13,15,22H,2,6-7,10-12H2,1H3,(H,24,28)(H2,21,29,30)(H,23,25,26)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 1.52, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44572405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).