benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate

C17H23N5O5S2 — CID 25216677

IUPACbenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C17H23N5O5S2/c18-29(25,26)20-9-5-4-8-14(15(23)22-16-19-10-11-28-16)21-17(24)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,20H,4-5,8-9,12H2,(H,21,24)(H2,18,25,26)(H,19,22,23)/t14-/m0/s1
InChIKeyURLLPURKEGJFMK-AWEZNQCLSA-N
MW441.54 g/mol
LogP1.34
Rot. Bonds11

About benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate (PubChem CID 25216677) has the molecular formula C17H23N5O5S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate
PubChem CID25216677
Molecular FormulaC17H23N5O5S2
Molecular Weight441.54 g/mol
Exact Mass441.11
IUPAC Namebenzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nccs1
InChIInChI=1S/C17H23N5O5S2/c18-29(25,26)20-9-5-4-8-14(15(23)22-16-19-10-11-28-16)21-17(24)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,20H,4-5,8-9,12H2,(H,21,24)(H2,18,25,26)(H,19,22,23)/t14-/m0/s1
InChIKeyURLLPURKEGJFMK-AWEZNQCLSA-N
XLogP1.34
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-5-[(2R,3S)-3-(N-hydroxyformamido)-2-(2-methylpropyl)hexanamido]-5-[(1,3-thiazol-2-yl)carbamoyl]pentyl]carbamate
CID 123929899
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamate
CID 16098904
Benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 10131619
(S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25211681
(S)-benzyl 1-(4-tert-butylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572350
(S)-ethyl 2-(2-(benzyloxycarbonylamino)-6-(sulfamoylamino)hexanamido)thiazole-4-carboxylate
CID 44572405
Benzyl ((S)-5-((2R,3S)-3-(N-hydroxyformamido)-2-isobutylhexanamido)-6-oxo-6-(thiazol-2-ylamino)hexyl)carbamate
CID 91885425
benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
CID 44530984
benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
CID 44530986
tert-butyl N-[(1S)-2-phenyl-1-[(1,3-thiazol-2-yl)carbamoyl]ethyl]carbamate
CID 15281218
Benzyl 4-(2,6-difluorophenyl)-2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 142695982
Tert-butyl 2-(benzyloxy)-1-[(1,3-thiazol-2-ylamino)carbonyl]propylcarbamate
CID 3136685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate (CID 25216677) is benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nccs1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate?
The InChIKey is URLLPURKEGJFMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O5S2/c18-29(25,26)20-9-5-4-8-14(15(23)22-16-19-10-11-28-16)21-17(24)27-12-13-6-2-1-3-7-13/h1-3,6-7,10-11,14,20H,4-5,8-9,12H2,(H,21,24)(H2,18,25,26)(H,19,22,23)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-(sulfamoylamino)-1-(1,3-thiazol-2-ylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 25216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).