ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C41H48N4O6 — CID 6697077

IUPACethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C41H48N4O6/c1-2-49-39(47)26-43-41(48)42-25-32-10-6-11-34(22-32)35-12-7-13-36(23-35)40-50-37(24-38(51-40)33-16-14-31(29-46)15-17-33)28-45-20-18-44(19-21-45)27-30-8-4-3-5-9-30/h3-17,22-23,37-38,40,46H,2,18-21,24-29H2,1H3,(H2,42,43,48)/t37-,38+,40+/m0/s1
InChIKeyBHCRWMPBVCUXQX-PQTOBSADSA-N
MW692.86 g/mol
LogP5.57
Rot. Bonds13

About ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6697077) has the molecular formula C41H48N4O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
PubChem CID6697077
Molecular FormulaC41H48N4O6
Molecular Weight692.86 g/mol
Exact Mass692.36
IUPAC Nameethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C41H48N4O6/c1-2-49-39(47)26-43-41(48)42-25-32-10-6-11-34(22-32)35-12-7-13-36(23-35)40-50-37(24-38(51-40)33-16-14-31(29-46)15-17-33)28-45-20-18-44(19-21-45)27-30-8-4-3-5-9-30/h3-17,22-23,37-38,40,46H,2,18-21,24-29H2,1H3,(H2,42,43,48)/t37-,38+,40+/m0/s1
InChIKeyBHCRWMPBVCUXQX-PQTOBSADSA-N
XLogP5.57
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate with MolForge

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Related Compounds

1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6702575
ethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 3297482
2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696087
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4568211
ethyl 2-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6703297
1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4530678
prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6697061
methyl 2-[[3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 5224955
ethyl 2-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 3429662
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3391087
1-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 6697010
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 5100578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6697077) is ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is BHCRWMPBVCUXQX-PQTOBSADSA-N. The full InChI is InChI=1S/C41H48N4O6/c1-2-49-39(47)26-43-41(48)42-25-32-10-6-11-34(22-32)35-12-7-13-36(23-35)40-50-37(24-38(51-40)33-16-14-31(29-46)15-17-33)28-45-20-18-44(19-21-45)27-30-8-4-3-5-9-30/h3-17,22-23,37-38,40,46H,2,18-21,24-29H2,1H3,(H2,42,43,48)/t37-,38+,40+/m0/s1.
What are the key properties of ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 692.86 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6697077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).