(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid

C34H48N2O8S — CID 87592853

IUPAC(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](OC[C@H]4CO4)[C@@H]3c3ccc(SCC[C@@H](C)COC)cc3)cc21
InChIInChI=1S/C34H48N2O8S/c1-24(20-40-3)11-16-45-28-8-6-26(7-9-28)33-31(18-36(34(37)38)19-32(33)44-23-27-22-42-27)43-21-25-5-10-30-29(17-25)35(13-15-41-30)12-4-14-39-2/h5-10,17,24,27,31-33H,4,11-16,18-23H2,1-3H3,(H,37,38)/t24-,27-,31+,32-,33-/m1/s1
InChIKeyDCEZZSJTADUIOC-MZSLTJCBSA-N
MW644.83 g/mol
LogP5.13
Rot. Bonds17

About (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid

(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 87592853) has the molecular formula C34H48N2O8S and a molecular weight of 644.83 g/mol. Its IUPAC name is (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID87592853
Molecular FormulaC34H48N2O8S
Molecular Weight644.83 g/mol
Exact Mass644.31
IUPAC Name(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](OC[C@H]4CO4)[C@@H]3c3ccc(SCC[C@@H](C)COC)cc3)cc21
InChIInChI=1S/C34H48N2O8S/c1-24(20-40-3)11-16-45-28-8-6-26(7-9-28)33-31(18-36(34(37)38)19-32(33)44-23-27-22-42-27)43-21-25-5-10-30-29(17-25)35(13-15-41-30)12-4-14-39-2/h5-10,17,24,27,31-33H,4,11-16,18-23H2,1-3H3,(H,37,38)/t24-,27-,31+,32-,33-/m1/s1
InChIKeyDCEZZSJTADUIOC-MZSLTJCBSA-N
XLogP5.13
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
CID 87592421
(3R,4R,5S)-4-[4-(4-methoxybutylsulfanyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
CID 68834881
(3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68851426
benzyl (3R,4R,5S)-4-(4-methoxyphenyl)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2S)-oxiran-2-yl]methoxy]piperidine-1-carboxylate
CID 86626690
(3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68833039
(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68838309
6-[[(3R)-4-[4-(2-methoxyethylsulfanylmethyl)phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 87805572
(3R,4R,5S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(trifluoromethylsulfonyloxy)phenyl]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
CID 87422299
3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 69300629
tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 90847791
6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
CID 87422151
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid
CID 90804579

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid (CID 87592853) is (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](OC[C@H]4CO4)[C@@H]3c3ccc(SCC[C@@H](C)COC)cc3)cc21.
What is the InChIKey of (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is DCEZZSJTADUIOC-MZSLTJCBSA-N. The full InChI is InChI=1S/C34H48N2O8S/c1-24(20-40-3)11-16-45-28-8-6-26(7-9-28)33-31(18-36(34(37)38)19-32(33)44-23-27-22-42-27)43-21-25-5-10-30-29(17-25)35(13-15-41-30)12-4-14-39-2/h5-10,17,24,27,31-33H,4,11-16,18-23H2,1-3H3,(H,37,38)/t24-,27-,31+,32-,33-/m1/s1.
What are the key properties of (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?
(3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 644.83 g/mol, XLogP of 5.13, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[4-[(3R)-4-methoxy-3-methylbutyl]sulfanylphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 87592853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).