methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C44H45N3O7S — CID 6702330

IUPACmethyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(NC(C)=O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C44H45N3O7S/c1-29(49)46-36-20-22-38(23-21-36)55-28-37-25-41(33-14-12-31(27-48)13-15-33)54-43(53-37)34-18-16-32(17-19-34)39-11-7-6-10-35(39)26-45-44(51)47-40(42(50)52-2)24-30-8-4-3-5-9-30/h3-23,37,40-41,43,48H,24-28H2,1-2H3,(H,46,49)(H2,45,47,51)/t37-,40+,41+,43+/m1/s1
InChIKeyMWXYOSOSFZCCHZ-PQUUHJCKSA-N
MW759.93 g/mol
LogP7.73
Rot. Bonds14

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

methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6702330) has the molecular formula C44H45N3O7S and a molecular weight of 759.93 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID6702330
Molecular FormulaC44H45N3O7S
Molecular Weight759.93 g/mol
Exact Mass759.30
IUPAC Namemethyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(NC(C)=O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C44H45N3O7S/c1-29(49)46-36-20-22-38(23-21-36)55-28-37-25-41(33-14-12-31(27-48)13-15-33)54-43(53-37)34-18-16-32(17-19-34)39-11-7-6-10-35(39)26-45-44(51)47-40(42(50)52-2)24-30-8-4-3-5-9-30/h3-23,37,40-41,43,48H,24-28H2,1-2H3,(H,46,49)(H2,45,47,51)/t37-,40+,41+,43+/m1/s1
InChIKeyMWXYOSOSFZCCHZ-PQUUHJCKSA-N
XLogP7.73
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6706937
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-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3690136
N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6696829
N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702331
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
4-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696132
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696286
methyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3335748
methyl (2S)-2-[[2-[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 6702660
N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702312
prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6696819

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6702330) is methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(NC(C)=O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is MWXYOSOSFZCCHZ-PQUUHJCKSA-N. The full InChI is InChI=1S/C44H45N3O7S/c1-29(49)46-36-20-22-38(23-21-36)55-28-37-25-41(33-14-12-31(27-48)13-15-33)54-43(53-37)34-18-16-32(17-19-34)39-11-7-6-10-35(39)26-45-44(51)47-40(42(50)52-2)24-30-8-4-3-5-9-30/h3-23,37,40-41,43,48H,24-28H2,1-2H3,(H,46,49)(H2,45,47,51)/t37-,40+,41+,43+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 759.93 g/mol, XLogP of 7.73, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6702330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).