methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C37H37N3O6S2 — CID 6691077

IUPACmethyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C37H37N3O6S2/c1-23-31(22-47-37-40-29-13-6-7-14-32(29)48-37)45-35(46-33(23)26-17-15-25(21-41)16-18-26)27-11-8-12-28(20-27)38-36(43)39-30(34(42)44-2)19-24-9-4-3-5-10-24/h3-18,20,23,30-31,33,35,41H,19,21-22H2,1-2H3,(H2,38,39,43)/t23-,30+,31+,33+,35+/m1/s1
InChIKeyYAIILNSPDUMPEB-JNMWQYBVSA-N
MW683.85 g/mol
LogP7.28
Rot. Bonds11

About methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6691077) has the molecular formula C37H37N3O6S2 and a molecular weight of 683.85 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID6691077
Molecular FormulaC37H37N3O6S2
Molecular Weight683.85 g/mol
Exact Mass683.21
IUPAC Namemethyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C37H37N3O6S2/c1-23-31(22-47-37-40-29-13-6-7-14-32(29)48-37)45-35(46-33(23)26-17-15-25(21-41)16-18-26)27-11-8-12-28(20-27)38-36(43)39-30(34(42)44-2)19-24-9-4-3-5-10-24/h3-18,20,23,30-31,33,35,41H,19,21-22H2,1-2H3,(H2,38,39,43)/t23-,30+,31+,33+,35+/m1/s1
InChIKeyYAIILNSPDUMPEB-JNMWQYBVSA-N
XLogP7.28
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6685332
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6688319
1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6685330
1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6685333
methyl (2S)-2-[[2-[4-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691146
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690388
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6689353
1-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
CID 6691172
methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6690847
N-[[3-[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6691153
1-[4-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705848
1-[[3-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-benzylurea
CID 4625757

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6691077) is methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is YAIILNSPDUMPEB-JNMWQYBVSA-N. The full InChI is InChI=1S/C37H37N3O6S2/c1-23-31(22-47-37-40-29-13-6-7-14-32(29)48-37)45-35(46-33(23)26-17-15-25(21-41)16-18-26)27-11-8-12-28(20-27)38-36(43)39-30(34(42)44-2)19-24-9-4-3-5-10-24/h3-18,20,23,30-31,33,35,41H,19,21-22H2,1-2H3,(H2,38,39,43)/t23-,30+,31+,33+,35+/m1/s1.
What are the key properties of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 683.85 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6691077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).