methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C38H40N6O6S — CID 5046823

IUPACmethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nnnn4C)CC(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C38H40N6O6S/c1-44-38(41-42-43-44)51-24-32-21-34(28-16-14-26(23-45)15-17-28)50-36(49-32)31-13-7-12-30(20-31)29-11-6-10-27(18-29)22-39-37(47)40-33(35(46)48-2)19-25-8-4-3-5-9-25/h3-18,20,32-34,36,45H,19,21-24H2,1-2H3,(H2,39,40,47)
InChIKeyGOLQYEGFAHUPCH-UHFFFAOYSA-N
MW708.84 g/mol
LogP5.29
Rot. Bonds13

About methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 5046823) has the molecular formula C38H40N6O6S and a molecular weight of 708.84 g/mol. Its IUPAC name is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID5046823
Molecular FormulaC38H40N6O6S
Molecular Weight708.84 g/mol
Exact Mass708.27
IUPAC Namemethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nnnn4C)CC(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C38H40N6O6S/c1-44-38(41-42-43-44)51-24-32-21-34(28-16-14-26(23-45)15-17-28)50-36(49-32)31-13-7-12-30(20-31)29-11-6-10-27(18-29)22-39-37(47)40-33(35(46)48-2)19-25-8-4-3-5-9-25/h3-18,20,32-34,36,45H,19,21-24H2,1-2H3,(H2,39,40,47)
InChIKeyGOLQYEGFAHUPCH-UHFFFAOYSA-N
XLogP5.29
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6700064
methyl (2S)-2-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6702638
1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5046824
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6694285
2,2,2-trichloro-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700136
2,2,2-trichloro-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3542891
methyl (2S)-2-[[3-[3-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6696858
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 4199051
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6693845
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520122
(2R)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6700144
1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6679867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 5046823) is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nnnn4C)CC(c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is GOLQYEGFAHUPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O6S/c1-44-38(41-42-43-44)51-24-32-21-34(28-16-14-26(23-45)15-17-28)50-36(49-32)31-13-7-12-30(20-31)29-11-6-10-27(18-29)22-39-37(47)40-33(35(46)48-2)19-25-8-4-3-5-9-25/h3-18,20,32-34,36,45H,19,21-24H2,1-2H3,(H2,39,40,47).
What are the key properties of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 708.84 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 5046823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).