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

C22H26N6O5S2 — CID 44572348

IUPACpyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-6-11-24-13-16)20(29)28-21-26-19(15-34-21)17-8-2-1-3-9-17/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
InChIKeyPKTRJBHHHJTIKB-SFHVURJKSA-N
MW518.62 g/mol
LogP2.40
Rot. Bonds12

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

pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 44572348) has the molecular formula C22H26N6O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID44572348
Molecular FormulaC22H26N6O5S2
Molecular Weight518.62 g/mol
Exact Mass518.14
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-6-11-24-13-16)20(29)28-21-26-19(15-34-21)17-8-2-1-3-9-17/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
InChIKeyPKTRJBHHHJTIKB-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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Related Compounds

(S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25211681
(S)-benzyl 1-(4,5-diphenylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216810
(S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572349
(S)-benzyl 1-(4-(4-isopropylphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572466
3-pyridylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 57415260
benzyl (2S)-2-[[4-[4-(pyridin-4-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57849751
(2S)-2-phenyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]acetamide
CID 87406347
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44371316
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 44371324
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44371563
pyridin-2-ylmethyl N-[2-[(3R)-3-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate
CID 44531705
Benzyl 4-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentylsulfamoyl]piperidine-1-carboxylate
CID 57391019

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 44572348) is pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is PKTRJBHHHJTIKB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O5S2/c23-35(31,32)25-12-5-4-10-18(27-22(30)33-14-16-7-6-11-24-13-16)20(29)28-21-26-19(15-34-21)17-8-2-1-3-9-17/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 pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-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 pyridin-3-ylmethyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 44572348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).