ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C32H37N3O7S — CID 6704771

IUPACethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(NC(C)=O)cc3)O2)cc1
InChIInChI=1S/C32H37N3O7S/c1-4-40-29(38)17-33-32(39)35-26-11-9-24(10-12-26)31-41-28(19-43-27-15-13-25(14-16-27)34-21(3)37)20(2)30(42-31)23-7-5-22(18-36)6-8-23/h5-16,20,28,30-31,36H,4,17-19H2,1-3H3,(H,34,37)(H2,33,35,39)/t20-,28+,30?,31+/m0/s1
InChIKeyIAXBHOMMWCCOCL-NGWZHNBQSA-N
MW607.73 g/mol
LogP5.41
Rot. Bonds11

About ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6704771) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
PubChem CID6704771
Molecular FormulaC32H37N3O7S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC Nameethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(NC(C)=O)cc3)O2)cc1
InChIInChI=1S/C32H37N3O7S/c1-4-40-29(38)17-33-32(39)35-26-11-9-24(10-12-26)31-41-28(19-43-27-15-13-25(14-16-27)34-21(3)37)20(2)30(42-31)23-7-5-22(18-36)6-8-23/h5-16,20,28,30-31,36H,4,17-19H2,1-3H3,(H,34,37)(H2,33,35,39)/t20-,28+,30?,31+/m0/s1
InChIKeyIAXBHOMMWCCOCL-NGWZHNBQSA-N
XLogP5.41
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate with MolForge

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Related Compounds

4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6704639
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002
ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6705387
N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6685451
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5055889
1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6705281
4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743
prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
CID 6705854
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4125097
ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704375
N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6691195
4-[[2-[4-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4649391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6704771) is ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(NC(C)=O)cc3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The InChIKey is IAXBHOMMWCCOCL-NGWZHNBQSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-4-40-29(38)17-33-32(39)35-26-11-9-24(10-12-26)31-41-28(19-43-27-15-13-25(14-16-27)34-21(3)37)20(2)30(42-31)23-7-5-22(18-36)6-8-23/h5-16,20,28,30-31,36H,4,17-19H2,1-3H3,(H,34,37)(H2,33,35,39)/t20-,28+,30?,31+/m0/s1.
What are the key properties of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 607.73 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6704771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).