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

C42H41N3O8S — CID 6696286

IUPAC2-[[(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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C42H41N3O8S/c1-51-40(49)36(22-27-8-3-2-4-9-27)45-42(50)44-24-32-10-5-6-11-34(32)29-17-19-31(20-18-29)41-52-33(26-54-38-35(39(47)48)12-7-21-43-38)23-37(53-41)30-15-13-28(25-46)14-16-30/h2-21,33,36-37,41,46H,22-26H2,1H3,(H,47,48)(H2,44,45,50)/t33-,36-,37+,41+/m0/s1
InChIKeyNMGZMBGBZULSKC-VXNNNHNVSA-N
MW747.87 g/mol
LogP6.86
Rot. Bonds14

About 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

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 (PubChem CID 6696286) has the molecular formula C42H41N3O8S and a molecular weight of 747.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID6696286
Molecular FormulaC42H41N3O8S
Molecular Weight747.87 g/mol
Exact Mass747.26
IUPAC Name2-[[(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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C42H41N3O8S/c1-51-40(49)36(22-27-8-3-2-4-9-27)45-42(50)44-24-32-10-5-6-11-34(32)29-17-19-31(20-18-29)41-52-33(26-54-38-35(39(47)48)12-7-21-43-38)23-37(53-41)30-15-13-28(25-46)14-16-30/h2-21,33,36-37,41,46H,22-26H2,1H3,(H,47,48)(H2,44,45,50)/t33-,36-,37+,41+/m0/s1
InChIKeyNMGZMBGBZULSKC-VXNNNHNVSA-N
XLogP6.86
TPSA156.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 5061911
2-[[(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]pyridine-3-carboxylic acid
CID 6696242
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6706832
2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701778
2-[[(2S,4S,6R)-2-[4-[2-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696285
methyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3690136
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
2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701765
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
methyl (2S)-2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6698813
2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6677999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 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?
The InChIKey is NMGZMBGBZULSKC-VXNNNHNVSA-N. The full InChI is InChI=1S/C42H41N3O8S/c1-51-40(49)36(22-27-8-3-2-4-9-27)45-42(50)44-24-32-10-5-6-11-34(32)29-17-19-31(20-18-29)41-52-33(26-54-38-35(39(47)48)12-7-21-43-38)23-37(53-41)30-15-13-28(25-46)14-16-30/h2-21,33,36-37,41,46H,22-26H2,1H3,(H,47,48)(H2,44,45,50)/t33-,36-,37+,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 747.87 g/mol, XLogP of 6.86, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6696286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).