benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

C22H26N6O5S2 — CID 59028809

IUPACbenzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-2-1-3-8-16)20(29)28-21-26-19(15-34-21)17-9-6-11-24-13-17/h1-3,6-9,11,13,15,18,25H,4-5,10,12,14H2,(H,27,30)(H2,23,31,32)(H,26,28,29)/t18-/m0/s1
InChIKeyMJMYLOVFYWORST-SFHVURJKSA-N
MW518.62 g/mol
LogP2.40
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 59028809) has the molecular formula C22H26N6O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID59028809
Molecular FormulaC22H26N6O5S2
Molecular Weight518.62 g/mol
Exact Mass518.14
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-2-1-3-8-16)20(29)28-21-26-19(15-34-21)17-9-6-11-24-13-17/h1-3,6-9,11,13,15,18,25H,4-5,10,12,14H2,(H,27,30)(H2,23,31,32)(H,26,28,29)/t18-/m0/s1
InChIKeyMJMYLOVFYWORST-SFHVURJKSA-N
XLogP2.40
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 59028809) is benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is MJMYLOVFYWORST-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-2-1-3-8-16)20(29)28-21-26-19(15-34-21)17-9-6-11-24-13-17/h1-3,6-9,11,13,15,18,25H,4-5,10,12,14H2,(H,27,30)(H2,23,31,32)(H,26,28,29)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 59028809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).