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

C28H37N3O7 — CID 6681886

IUPACethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCOCC3)O2)c1
InChIInChI=1S/C28H37N3O7/c1-3-36-25(33)16-29-28(34)30-23-6-4-5-22(15-23)27-37-24(17-31-11-13-35-14-12-31)19(2)26(38-27)21-9-7-20(18-32)8-10-21/h4-10,15,19,24,26-27,32H,3,11-14,16-18H2,1-2H3,(H2,29,30,34)/t19-,24+,26?,27+/m0/s1
InChIKeyFSFHXWIJWDMVPH-NFUPOGEHSA-N
MW527.62 g/mol
LogP2.99
Rot. Bonds9

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

ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6681886) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
PubChem CID6681886
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Nameethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCOCC3)O2)c1
InChIInChI=1S/C28H37N3O7/c1-3-36-25(33)16-29-28(34)30-23-6-4-5-22(15-23)27-37-24(17-31-11-13-35-14-12-31)19(2)26(38-27)21-9-7-20(18-32)8-10-21/h4-10,15,19,24,26-27,32H,3,11-14,16-18H2,1-2H3,(H2,29,30,34)/t19-,24+,26?,27+/m0/s1
InChIKeyFSFHXWIJWDMVPH-NFUPOGEHSA-N
XLogP2.99
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 3403791
ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6687651
ethyl 2-[[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6693360
1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 3479332
prop-2-enyl N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6681869
ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704683
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002
ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704111
1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6685675
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681872
1-benzyl-3-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680
ethyl 2-[[3-[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 4583028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6681886) is ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCOCC3)O2)c1.
What is the InChIKey of ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The InChIKey is FSFHXWIJWDMVPH-NFUPOGEHSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-3-36-25(33)16-29-28(34)30-23-6-4-5-22(15-23)27-37-24(17-31-11-13-35-14-12-31)19(2)26(38-27)21-9-7-20(18-32)8-10-21/h4-10,15,19,24,26-27,32H,3,11-14,16-18H2,1-2H3,(H2,29,30,34)/t19-,24+,26?,27+/m0/s1.
What are the key properties of ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 527.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6681886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).