(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid

C26H30ClN5O6S — CID 166773312

IUPAC(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CN(C(=O)O)CCO2)C[C@@H](C)NC1=O
InChIInChI=1S/C26H30ClN5O6S/c1-15-10-20(22(24(33)30-15)25(39)31-19-5-3-4-18(27)23(19)36-2)29-11-16-6-7-28-12-21(16)38-14-17-13-32(26(34)35)8-9-37-17/h3-7,12,15,17,29H,8-11,13-14H2,1-2H3,(H,30,33)(H,31,39)(H,34,35)/t15-,17+/m1/s1
InChIKeyOMWNBDXGMAYGFO-WBVHZDCISA-N
MW576.08 g/mol
LogP3.19
Rot. Bonds9

About (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid

(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid (PubChem CID 166773312) has the molecular formula C26H30ClN5O6S and a molecular weight of 576.08 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid
PubChem CID166773312
Molecular FormulaC26H30ClN5O6S
Molecular Weight576.08 g/mol
Exact Mass575.16
IUPAC Name(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid
SMILESCOc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CN(C(=O)O)CCO2)C[C@@H](C)NC1=O
InChIInChI=1S/C26H30ClN5O6S/c1-15-10-20(22(24(33)30-15)25(39)31-19-5-3-4-18(27)23(19)36-2)29-11-16-6-7-28-12-21(16)38-14-17-13-32(26(34)35)8-9-37-17/h3-7,12,15,17,29H,8-11,13-14H2,1-2H3,(H,30,33)(H,31,39)(H,34,35)/t15-,17+/m1/s1
InChIKeyOMWNBDXGMAYGFO-WBVHZDCISA-N
XLogP3.19
TPSA134.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.08
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid (CID 166773312) is (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid is COc1c(Cl)cccc1NC(=S)C1=C(NCc2ccncc2OC[C@@H]2CN(C(=O)O)CCO2)C[C@@H](C)NC1=O.
What is the InChIKey of (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid?
The InChIKey is OMWNBDXGMAYGFO-WBVHZDCISA-N. The full InChI is InChI=1S/C26H30ClN5O6S/c1-15-10-20(22(24(33)30-15)25(39)31-19-5-3-4-18(27)23(19)36-2)29-11-16-6-7-28-12-21(16)38-14-17-13-32(26(34)35)8-9-37-17/h3-7,12,15,17,29H,8-11,13-14H2,1-2H3,(H,30,33)(H,31,39)(H,34,35)/t15-,17+/m1/s1.
What are the key properties of (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid?
(2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid has a molecular weight of 576.08 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2R)-5-[(3-chloro-2-methoxyphenyl)carbamothioyl]-2-methyl-6-oxo-2,3-dihydro-1H-pyridin-4-yl]amino]methyl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166773312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).