tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H40ClN5O6 — CID 145226103

IUPACtert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(C(=O)NNC(=O)c2cc(C)c(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c(Cl)c2)cc(NC(C)C)n1
InChIInChI=1S/C29H40ClN5O6/c1-16(2)31-23-13-20(11-18(4)32-23)26(37)34-33-25(36)19-10-17(3)24(22(30)12-19)39-14-21-15-40-29(8,9)35(21)27(38)41-28(5,6)7/h10-13,16,21H,14-15H2,1-9H3,(H,31,32)(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyXAFWXJBBEKKABC-NRFANRHFSA-N
MW590.12 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 145226103) has the molecular formula C29H40ClN5O6 and a molecular weight of 590.12 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID145226103
Molecular FormulaC29H40ClN5O6
Molecular Weight590.12 g/mol
Exact Mass589.27
IUPAC Nametert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCc1cc(C(=O)NNC(=O)c2cc(C)c(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c(Cl)c2)cc(NC(C)C)n1
InChIInChI=1S/C29H40ClN5O6/c1-16(2)31-23-13-20(11-18(4)32-23)26(37)34-33-25(36)19-10-17(3)24(22(30)12-19)39-14-21-15-40-29(8,9)35(21)27(38)41-28(5,6)7/h10-13,16,21H,14-15H2,1-9H3,(H,31,32)(H,33,36)(H,34,37)/t21-/m0/s1
InChIKeyXAFWXJBBEKKABC-NRFANRHFSA-N
XLogP5.00
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.12
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 145226103) is tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cc1cc(C(=O)NNC(=O)c2cc(C)c(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c(Cl)c2)cc(NC(C)C)n1.
What is the InChIKey of tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XAFWXJBBEKKABC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H40ClN5O6/c1-16(2)31-23-13-20(11-18(4)32-23)26(37)34-33-25(36)19-10-17(3)24(22(30)12-19)39-14-21-15-40-29(8,9)35(21)27(38)41-28(5,6)7/h10-13,16,21H,14-15H2,1-9H3,(H,31,32)(H,33,36)(H,34,37)/t21-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 590.12 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[2-chloro-6-methyl-4-[[[2-methyl-6-(propan-2-ylamino)pyridine-4-carbonyl]amino]carbamoyl]phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145226103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).