tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate

C28H36ClN3O8 — CID 126482218

IUPACtert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C28H36ClN3O8/c1-14-10-20(36-7)18(25(34)31-14)12-30-24(33)17-11-19(29)23-22(15(17)2)38-28(6,39-23)21-9-8-16(13-37-21)32-26(35)40-27(3,4)5/h10-11,16,21H,8-9,12-13H2,1-7H3,(H,30,33)(H,31,34)(H,32,35)/t16-,21+,28?/m1/s1
InChIKeyFBNWBOCTFCVNQT-CVBLNHKTSA-N
MW578.06 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate (PubChem CID 126482218) has the molecular formula C28H36ClN3O8 and a molecular weight of 578.06 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate
PubChem CID126482218
Molecular FormulaC28H36ClN3O8
Molecular Weight578.06 g/mol
Exact Mass577.22
IUPAC Nametert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C28H36ClN3O8/c1-14-10-20(36-7)18(25(34)31-14)12-30-24(33)17-11-19(29)23-22(15(17)2)38-28(6,39-23)21-9-8-16(13-37-21)32-26(35)40-27(3,4)5/h10-11,16,21H,8-9,12-13H2,1-7H3,(H,30,33)(H,31,34)(H,32,35)/t16-,21+,28?/m1/s1
InChIKeyFBNWBOCTFCVNQT-CVBLNHKTSA-N
XLogP4.14
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.06
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate (CID 126482218) is tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate?
The InChIKey is FBNWBOCTFCVNQT-CVBLNHKTSA-N. The full InChI is InChI=1S/C28H36ClN3O8/c1-14-10-20(36-7)18(25(34)31-14)12-30-24(33)17-11-19(29)23-22(15(17)2)38-28(6,39-23)21-9-8-16(13-37-21)32-26(35)40-27(3,4)5/h10-11,16,21H,8-9,12-13H2,1-7H3,(H,30,33)(H,31,34)(H,32,35)/t16-,21+,28?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate has a molecular weight of 578.06 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[7-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]oxan-3-yl]carbamate is sourced from PubChem (CID 126482218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).