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

C21H25N5O5S2 — CID 143593118

IUPACbenzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H25N5O5S2/c22-33(29,30)23-13-7-6-11-17(25-21(28)31-14-15-8-2-1-3-9-15)19(27)26-20-24-16-10-4-5-12-18(16)32-20/h1-5,8-10,12,17,23H,6-7,11,13-14H2,(H,25,28)(H2,22,29,30)(H,24,26,27)/t17-/m1/s1
InChIKeyYVVUNRMBZMUVGH-QGZVFWFLSA-N
MW491.60 g/mol
LogP2.49
Rot. Bonds11

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

benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 143593118) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID143593118
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Namebenzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H25N5O5S2/c22-33(29,30)23-13-7-6-11-17(25-21(28)31-14-15-8-2-1-3-9-15)19(27)26-20-24-16-10-4-5-12-18(16)32-20/h1-5,8-10,12,17,23H,6-7,11,13-14H2,(H,25,28)(H2,22,29,30)(H,24,26,27)/t17-/m1/s1
InChIKeyYVVUNRMBZMUVGH-QGZVFWFLSA-N
XLogP2.49
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)-6-(sulfamoylamino)hexanoyl]amino]-1,3-thiazole-4-carboxylate
CID 44572405
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-[(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)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46882063
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
benzyl N-[(1S)-1-(1-methyl-5-phenyl-1,2,4-triazol-3-yl)-5-(sulfamoylamino)pentyl]carbamate
CID 25217398
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 143593118) is benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is YVVUNRMBZMUVGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c22-33(29,30)23-13-7-6-11-17(25-21(28)31-14-15-8-2-1-3-9-15)19(27)26-20-24-16-10-4-5-12-18(16)32-20/h1-5,8-10,12,17,23H,6-7,11,13-14H2,(H,25,28)(H2,22,29,30)(H,24,26,27)/t17-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 491.60 g/mol, XLogP of 2.49, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 143593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).