methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H38ClN5O4S2 — CID 118187937

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc3ccc(Cl)nc3s2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN5O4S2/c1-23-30(22-48-37-41-29-19-20-31(38)42-35(29)49-37)47-27(21-39-23)18-17-24-11-9-10-16-28(24)40-34(44)33(43-36(45)46-2)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,23,27,30,32-33,39H,17-18,21-22H2,1-2H3,(H,40,44)(H,43,45)/t23-,27-,30-,33+/m1/s1
InChIKeyFCQXZHFLECKUPK-WYBKINMVSA-N
MW716.33 g/mol
LogP7.31
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118187937) has the molecular formula C37H38ClN5O4S2 and a molecular weight of 716.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118187937
Molecular FormulaC37H38ClN5O4S2
Molecular Weight716.33 g/mol
Exact Mass715.21
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc3ccc(Cl)nc3s2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN5O4S2/c1-23-30(22-48-37-41-29-19-20-31(38)42-35(29)49-37)47-27(21-39-23)18-17-24-11-9-10-16-28(24)40-34(44)33(43-36(45)46-2)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,23,27,30,32-33,39H,17-18,21-22H2,1-2H3,(H,40,44)(H,43,45)/t23-,27-,30-,33+/m1/s1
InChIKeyFCQXZHFLECKUPK-WYBKINMVSA-N
XLogP7.31
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.33
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118187937) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2nc3ccc(Cl)nc3s2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FCQXZHFLECKUPK-WYBKINMVSA-N. The full InChI is InChI=1S/C37H38ClN5O4S2/c1-23-30(22-48-37-41-29-19-20-31(38)42-35(29)49-37)47-27(21-39-23)18-17-24-11-9-10-16-28(24)40-34(44)33(43-36(45)46-2)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,19-20,23,27,30,32-33,39H,17-18,21-22H2,1-2H3,(H,40,44)(H,43,45)/t23-,27-,30-,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 716.33 g/mol, XLogP of 7.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)sulfanylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118187937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).