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

C31H46N6O6S2 — CID 44531705

IUPACpyridin-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
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)SCCNC(=O)OCc1ccccn1)N(O)C=O
InChIInChI=1S/C31H46N6O6S2/c1-4-10-25(37(42)21-38)24(19-22-11-6-5-7-12-22)27(39)35-26(28(40)36-29-33-15-17-44-29)31(2,3)45-18-16-34-30(41)43-20-23-13-8-9-14-32-23/h8-9,13-15,17,21-22,24-26,42H,4-7,10-12,16,18-20H2,1-3H3,(H,34,41)(H,35,39)(H,33,36,40)/t24-,25+,26-/m1/s1
InChIKeyVFVMMWOEQQCQGF-UODIDJSMSA-N
MW662.88 g/mol
LogP5.00
Rot. Bonds18

About 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

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 (PubChem CID 44531705) has the molecular formula C31H46N6O6S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID44531705
Molecular FormulaC31H46N6O6S2
Molecular Weight662.88 g/mol
Exact Mass662.29
IUPAC Namepyridin-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
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)SCCNC(=O)OCc1ccccn1)N(O)C=O
InChIInChI=1S/C31H46N6O6S2/c1-4-10-25(37(42)21-38)24(19-22-11-6-5-7-12-22)27(39)35-26(28(40)36-29-33-15-17-44-29)31(2,3)45-18-16-34-30(41)43-20-23-13-8-9-14-32-23/h8-9,13-15,17,21-22,24-26,42H,4-7,10-12,16,18-20H2,1-3H3,(H,34,41)(H,35,39)(H,33,36,40)/t24-,25+,26-/m1/s1
InChIKeyVFVMMWOEQQCQGF-UODIDJSMSA-N
XLogP5.00
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-pyridin-3-ylmethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572348
N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]pyridine-2-carboxamide
CID 44532140
benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-8-(pyridin-2-yldisulfanyl)octan-2-yl]carbamate
CID 60145642
benzhydryl (6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[(Z)-2-pyridin-3-ylethenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13456897
Pyridin-3-ylmethyl[4-(2-{[6-(hydroxyamino)-6-oxohexyl]amino}-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16061819
benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[(1-methylpyridin-1-ium-2-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53727502
benzhydryl (6S)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(pyridin-2-ylmethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54564045
benzhydryl (6S,7R)-7-[[2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56981631
pyridin-2-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57415389
(2-{3-(trans-4-Methyl-cyclohexyl)-3-[2-(pyridin-2-ylmethoxy)-ethyl]-ureido}-thiazol-5-ylsulfanyl)-acetic acid
CID 57481404
tert-butyl N-[(2S)-4-methyl-1-[[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-oxopentan-2-yl]carbamate
CID 57617294
benzyl N-[(2S)-1-oxo-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)SCCNC(=O)OCc1ccccn1)N(O)C=O.
What is the InChIKey of 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?
The InChIKey is VFVMMWOEQQCQGF-UODIDJSMSA-N. The full InChI is InChI=1S/C31H46N6O6S2/c1-4-10-25(37(42)21-38)24(19-22-11-6-5-7-12-22)27(39)35-26(28(40)36-29-33-15-17-44-29)31(2,3)45-18-16-34-30(41)43-20-23-13-8-9-14-32-23/h8-9,13-15,17,21-22,24-26,42H,4-7,10-12,16,18-20H2,1-3H3,(H,34,41)(H,35,39)(H,33,36,40)/t24-,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 662.88 g/mol, XLogP of 5.00, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44531705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).