(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C17H23N5O7S — CID 58319589

IUPAC(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C17H23N5O7S/c1-16(2,3)29-15(28)18-5-8(23)21-17(13(26)27)4-7(30-14-19-6-20-22-14)9-10(11(9)17)12(24)25/h6-7,9-11H,4-5H2,1-3H3,(H,18,28)(H,21,23)(H,24,25)(H,26,27)(H,19,20,22)/t7-,9+,10+,11+,17+/m1/s1
InChIKeyMTJZFACUEFDIDL-RCZDVZDQSA-N
MW441.47 g/mol
LogP0.08
Rot. Bonds7

About (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 58319589) has the molecular formula C17H23N5O7S and a molecular weight of 441.47 g/mol. Its IUPAC name is (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID58319589
Molecular FormulaC17H23N5O7S
Molecular Weight441.47 g/mol
Exact Mass441.13
IUPAC Name(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C17H23N5O7S/c1-16(2,3)29-15(28)18-5-8(23)21-17(13(26)27)4-7(30-14-19-6-20-22-14)9-10(11(9)17)12(24)25/h6-7,9-11H,4-5H2,1-3H3,(H,18,28)(H,21,23)(H,24,25)(H,26,27)(H,19,20,22)/t7-,9+,10+,11+,17+/m1/s1
InChIKeyMTJZFACUEFDIDL-RCZDVZDQSA-N
XLogP0.08
TPSA183.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,4R,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 71029046
ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86716585
(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 90098768
(1S,2R,4S,5S,6S)-2-[[(2R)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 164811236
(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 121347322
(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 121347325
(1R,2S,4R,5R,6R)-2-[(2-aminoacetyl)amino]-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 71476548
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 22133225
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712930
dibenzyl (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 53247109
dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
CID 70050915
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 69258597

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 58319589) is (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)NCC(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is MTJZFACUEFDIDL-RCZDVZDQSA-N. The full InChI is InChI=1S/C17H23N5O7S/c1-16(2,3)29-15(28)18-5-8(23)21-17(13(26)27)4-7(30-14-19-6-20-22-14)9-10(11(9)17)12(24)25/h6-7,9-11H,4-5H2,1-3H3,(H,18,28)(H,21,23)(H,24,25)(H,26,27)(H,19,20,22)/t7-,9+,10+,11+,17+/m1/s1.
What are the key properties of (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 441.47 g/mol, XLogP of 0.08, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 58319589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).